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118399-22-7

118399-22-7 structure
118399-22-7 structure
  • Name: Nodularin
  • Chemical Name: (2Z,5R,6S,9S,12S,13S,16R)-9-[3-(diaminomethylideneamino)propyl]-2-ethylidene-12-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,6,13-trimethyl-3,7,10,14,19-pentaoxo-1,4,8,11,15-pentazacyclononadecane-5,16-dicarboxylic acid
  • CAS Number: 118399-22-7
  • Molecular Formula: C41H60N8O10
  • Molecular Weight: 824.963
  • Catalog: analytical chemistry Standard Food and cosmetics standards
  • Create Date: 2018-09-27 12:08:42
  • Modify Date: 2024-01-03 15:40:17

Name (2Z,5R,6S,9S,12S,13S,16R)-9-[3-(diaminomethylideneamino)propyl]-2-ethylidene-12-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,6,13-trimethyl-3,7,10,14,19-pentaoxo-1,4,8,11,15-pentazacyclononadecane-5,16-dicarboxylic acid
Synonyms (2Z,5R,6S,9S,12S,13S,16R)-9-{3-[(diaminomethylidene)amino]propyl}-2-ethylidene-12-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,6,13-trimethyl-3,7,10,14,19-pentaoxo-1,4,8,11,15-pentaazacyclononadecane-5,16-dicarboxylic acid
Nodularin
(2Z,5R,6S,9S,12S,13S,16R)-9-(3-Carbamimidamidopropyl)-2-ethylidene-12-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenyl-1,3-heptadien-1-yl]-1,6,13-trimethyl-3,7,10,14,19-pentaoxo-1,4,8,11,15-pentaazacyclononadecane-5,16-dicarboxylic acid
1,4,8,11,15-Pentaazacyclononadecane-5,16-dicarboxylic acid, 9-[3-[(aminoiminomethyl)amino]propyl]-2-ethylidene-12-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenyl-1,3-heptadien-1-yl]-1,6,13-trimethyl-3,7,10,14,19-pentaoxo-, (2Z,5R,6S,9S,12S,13S,16R)-
Nodularin solution
1,4,8,11,15-Pentaazacyclononadecane,cyclic peptide
MFCD00165004
1,4,8,11,15-pentaazacyclononadecane-5,16-dicarboxylic acid, 9-[3-[(diaminomethylene)amino]propyl]-2-ethylidene-12-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenyl-1,3-heptadien-1-yl]-1,6,13-trimethyl-3,7,10,14,19-pentaoxo-, (2Z,5R,6S,9S,12S,13S,16R)-
Density 1.3±0.1 g/cm3
Molecular Formula C41H60N8O10
Molecular Weight 824.963
Flash Point 11℃
Exact Mass 824.443237
PSA 282.44000
LogP -0.56
Index of Refraction 1.598
Storage condition −20°C
Water Solubility methanol: 2 mg/mL Further dilute to 10% (v/v) methanol. Store solutions at −20°C for up to six months.

SECTION 1: Identification of the substance/mixture and of the company/undertaking
Product identifiers
Product name: Nodularin solution
REACH No.: A registration number is not available for this substance as the substance
or its uses are exempted from registration, the annual tonnage does not
require a registration or the registration is envisaged for a later
registration deadline.
Relevant identified uses of the substance or mixture and uses advised against
Identified uses: Laboratory chemicals, Manufacture of substances



SECTION 2: Hazards identification
Classification of the substance or mixture
Classification according to Regulation (EC) No 1272/2008
Flammable liquids (Category 2), H225
Acute toxicity, Oral (Category 3), H301
Acute toxicity, Inhalation (Category 3), H331
Acute toxicity, Dermal (Category 3), H311
Specific target organ toxicity - single exposure (Category 1), H370
For the full text of the H-Statements mentioned in this Section, see Section 16.
Classification according to EU Directives 67/548/EEC or 1999/45/EC
F Highly flammableR11
T ToxicR23/24/25, R39/23/24/25
For the full text of the R-phrases mentioned in this Section, see Section 16.
Label elements
Labelling according Regulation (EC) No 1272/2008
Pictogram
Signal wordDanger
Hazard statement(s)
H225Highly flammable liquid and vapour.
H301 + H311 + H331Toxic if swallowed, in contact with skin or if inhaled
H370Causes damage to organs.
Precautionary statement(s)
P210Keep away from heat/sparks/open flames/hot surfaces. - No smoking.
P260Do not breathe dust/ fume/ gas/ mist/ vapours/ spray.
P280Wear protective gloves/ protective clothing.
P301 + P310IF SWALLOWED: Immediately call a POISON CENTER or doctor/
physician.
P311Call a POISON CENTER or doctor/ physician.
Supplemental Hazardnone
Statements
According to European Directive 67/548/EEC as amended.
Hazard symbol(s)F Highly flammable
T Toxic
R-phrase(s)
R11Highly flammable.
R23/24/25Toxic by inhalation, in contact with skin and if swallowed.
R39/23/24/25Toxic: danger of very serious irreversible effects through inhalation, in
contact with skin and if swallowed.
S-phrase(s)
S7Keep container tightly closed.
S16Keep away from sources of ignition - No smoking.
S36/37Wear suitable protective clothing and gloves.
S45In case of accident or if you feel unwell, seek medical advice immediately
(show the label where possible).
Other hazards - none

SECTION 3: Composition/information on ingredients
Mixtures
Synonyms: Cyclo[(2S,3S,4E,6E,8S,9S)-3-amino-9-methoxy-2,6,8-trimethyl-10-
phenyl-4,6-decadienoyl-D-γ-glutamyl-(2Z)-2-(methylamino)-2-butenoyl-(
Formula: C41H60N8O10
Molecular Weight: 824,96 g/mol
Hazardous ingredients according to Regulation (EC) No 1272/2008
ComponentClassificationConcentration
Methanol
CAS-No.67-56-1Flam. Liq. 2; Acute Tox. 3;-
EC-No.200-659-6STOT SE 1; H225, H301 +
Index-No.603-001-00-XH311 + H331, H370
Registration number01-2119433307-44-XXXX
For the full text of the H-Statements and R-Phrases mentioned in this Section, see Section 16

SECTION 4: First aid measures
Description of first aid measures
General advice
Consult a physician. Show this safety data sheet to the doctor in attendance.
If inhaled
If breathed in, move person into fresh air. If not breathing, give artificial respiration. Consult a physician.
In case of skin contact
Wash off with soap and plenty of water. Take victim immediately to hospital. Consult a physician.
In case of eye contact
Flush eyes with water as a precaution.
If swallowed
Do NOT induce vomiting. Never give anything by mouth to an unconscious person. Rinse mouth with
water. Consult a physician.
Most important symptoms and effects, both acute and delayed
The most important known symptoms and effects are described in the labelling (see section 2.2) and/or in
section 11
Indication of any immediate medical attention and special treatment needed
no data available

SECTION 5: Firefighting measures
Extinguishing media
Suitable extinguishing media
Use water spray, alcohol-resistant foam, dry chemical or carbon dioxide.
Special hazards arising from the substance or mixture
Carbon oxides
Advice for firefighters
Wear self contained breathing apparatus for fire fighting if necessary.
Further information
Use water spray to cool unopened containers.

SECTION 6: Accidental release measures
Personal precautions, protective equipment and emergency procedures
Wear respiratory protection. Avoid breathing vapours, mist or gas. Ensure adequate ventilation. Remove
all sources of ignition. Evacuate personnel to safe areas. Beware of vapours accumulating to form
explosive concentrations. Vapours can accumulate in low areas.
For personal protection see section 8.
Environmental precautions
Prevent further leakage or spillage if safe to do so. Do not let product enter drains.
Methods and materials for containment and cleaning up
Contain spillage, and then collect with an electrically protected vacuum cleaner or by wet-brushing and
place in container for disposal according to local regulations (see section 13).
Reference to other sections
For disposal see section 13.

SECTION 7: Handling and storage
Precautions for safe handling
Avoid contact with skin and eyes. Avoid inhalation of vapour or mist.
Keep away from sources of ignition - No smoking.Take measures to prevent the build up of electrostatic
charge.
For precautions see section 2.2.
Conditions for safe storage, including any incompatibilities
Store in cool place. Keep container tightly closed in a dry and well-ventilated place. Containers which are
opened must be carefully resealed and kept upright to prevent leakage.
Recommended storage temperature: -20 °C
Specific end use(s)
A part from the uses mentioned in section 1.2 no other specific uses are stipulated

SECTION 8: Exposure controls/personal protection
Control parameters
Components with workplace control parameters
Exposure controls
Appropriate engineering controls
Avoid contact with skin, eyes and clothing. Wash hands before breaks and immediately after handling
the product.
Personal protective equipment
Eye/face protection
Face shield and safety glasses Use equipment for eye protection tested and approved under
appropriate government standards such as NIOSH (US) or EN 166(EU).
Skin protection
Handle with gloves. Gloves must be inspected prior to use. Use proper glove removal technique
(without touching glove's outer surface) to avoid skin contact with this product. Dispose of
contaminated gloves after use in accordance with applicable laws and good laboratory practices.
Wash and dry hands.
The selected protective gloves have to satisfy the specifications of EU Directive 89/686/EEC and
the standard EN 374 derived from it.
Body Protection
Complete suit protecting against chemicals, Flame retardant antistatic protective clothing, The type
of protective equipment must be selected according to the concentration and amount of the
dangerous substance at the specific workplace.
Respiratory protection
Where risk assessment shows air-purifying respirators are appropriate use a full-face respirator
with multi-purpose combination (US) or type AXBEK (EN 14387) respirator cartridges as a backup
to engineering controls. If the respirator is the sole means of protection, use a full-face supplied air
respirator. Use respirators and components tested and approved under appropriate government
standards such as NIOSH (US) or CEN (EU).
Control of environmental exposure
Prevent further leakage or spillage if safe to do so. Do not let product enter drains.

SECTION 9: Physical and chemical properties
Information on basic physical and chemical properties
a) AppearanceForm: liquid
Colour: colourless
b) Odourno data available
c) Odour Thresholdno data available
d) pHno data available
e) Melting point/freezingMelting point/range: -98,0 °C
point
f) Initial boiling point and 64,0 - 65,0 °C at 1.013 hPa
boiling range
g) Flash point11 °C
h) Evapouration rateno data available
i) Flammability (solid, gas) no data available
j) Upper/lowerUpper explosion limit: 36 %(V)
flammability orLower explosion limit: 6 %(V)
explosive limits
k) Vapour pressure130,3 hPa at 20,0 °C
546,6 hPa at 50,0 °C
l) Vapour densityno data available
m) Relative density0,79 g/cm3
n) Water solubilitycompletely miscible
o) Partition coefficient: n- log Pow: -0,77
octanol/water
p) Auto-ignition455,0 °C
temperature385,0 °C
q) Decompositionno data available
temperature
r) Viscosityno data available
s) Explosive propertiesno data available
t) Oxidizing propertiesno data available
Other safety information
no data available

SECTION 10: Stability and reactivity
Reactivity
no data available
Chemical stability
Stable under recommended storage conditions.
Possibility of hazardous reactions
no data available
Conditions to avoid
Heat, flames and sparks. Extremes of temperature and direct sunlight.
Incompatible materials
Acid chlorides, Acid anhydrides, Oxidizing agents, Alkali metals, Reducing agents, Acids
Hazardous decomposition products
Other decomposition products - no data available
In the event of fire: see section 5

SECTION 11: Toxicological information
Information on toxicological effects
Acute toxicity
Skin corrosion/irritation
no data available
Serious eye damage/eye irritation
no data available
Respiratory or skin sensitisation
no data available
Germ cell mutagenicity
no data available
Carcinogenicity
IARC:No component of this product present at levels greater than or equal to 0.1% is identified as
probable, possible or confirmed human carcinogen by IARC.
Reproductive toxicity
no data available
Specific target organ toxicity - single exposure
no data available
Specific target organ toxicity - repeated exposure
no data available
Aspiration hazard
no data available
Additional Information
RTECS: Not available

SECTION 12: Ecological information
Toxicity
no data available
Persistence and degradability
no data available
Bioaccumulative potential
no data available
Mobility in soil
no data available
Results of PBT and vPvB assessment
PBT/vPvB assessment not available as chemical safety assessment not required/not conducted
Other adverse effects
no data available

SECTION 13: Disposal considerations
Waste treatment methods
Product
Burn in a chemical incinerator equipped with an afterburner and scrubber but exert extra care in igniting
as this material is highly flammable. Offer surplus and non-recyclable solutions to a licensed disposal
company.
Contaminated packaging
Dispose of as unused product.

SECTION 14: Transport information
UN number
ADR/RID: 1230IMDG: 1230IATA: 1230
UN proper shipping name
ADR/RID: METHANOL, SOLUTION
IMDG: METHANOL, SOLUTION
IATA:Methanol, SOLUTION
Transport hazard class(es)
ADR/RID: 3 (6.1)IMDG: 3 (6.1)IATA: 3 (6.1)
Packaging group
ADR/RID: IIIMDG: IIIATA: II
Environmental hazards
ADR/RID: noIMDG Marine pollutant: noIATA: no
Special precautions for user
no data available

SECTION 15: Regulatory information
This safety datasheet complies with the requirements of Regulation (EC) No. 1907/2006.
Safety, health and environmental regulations/legislation specific for the substance or mixture
no data available
Chemical Safety Assessment
For this product a chemical safety assessment was not carried out

SECTION 16: Other information
Full text of H-Statements referred to under sections 2 and 3.
Acute Tox.Acute toxicity
Flam. Liq.Flammable liquids
H225Highly flammable liquid and vapour.
H301Toxic if swallowed.
H301 + H311 +Toxic if swallowed, in contact with skin or if inhaled
H331
H311Toxic in contact with skin.
H331Toxic if inhaled.
H370Causes damage to organs.
STOT SESpecific target organ toxicity - single exposure
Full text of R-phrases referred to under sections 2 and 3
R11Highly flammable.
R23/24/25Toxic by inhalation, in contact with skin and if swallowed.
R39/23/24/25Toxic: danger of very serious irreversible effects through inhalation, in contact with
skin and if swallowed.
Further information
Copyright 2013 Co. LLC. License granted to make unlimited paper copies for internal use
only.
The above information is believed to be correct but does not purport to be all inclusive and shall be
used only as a guide. The information in this document is based on the present state of our knowledge
and is applicable to the product with regard to appropriate safety precautions. It does not represent any
guarantee of the properties of the product. Corporation and its Affiliates shall not be held
liable for any damage resulting from handling or from contact with the above product. See
and/or the reverse side of invoice or packing slip for additional terms and conditions of sale.
Symbol GHS02 GHS06 GHS08
GHS02, GHS06, GHS08
Signal Word Danger
Hazard Statements H225-H301 + H311 + H331-H370
Precautionary Statements P210-P260-P280-P301 + P310-P311
Personal Protective Equipment Eyeshields;Faceshields;full-face respirator (US);Gloves;multi-purpose combination respirator cartridge (US)
Hazard Codes T: Toxic;
Risk Phrases 23/24/25-38
Safety Phrases 36/37-45
RIDADR UN 2811 6.1/PG 2
WGK Germany 3
RTECS GU2294250

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118399-22-7 structure

118399-22-7

Literature: Journal of Medicinal Chemistry, , vol. 52, # 18 p. 5759 - 5762

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118399-22-7 structure

118399-22-7

Literature: Journal of Medicinal Chemistry, , vol. 52, # 18 p. 5759 - 5762
Precursor  2

DownStream  0