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| CAS No.: | 641-38-3 |
|---|---|
| Name: | 3,7,9-TRIHYDROXY-1-METHYL-6H-DIBENZO[B,D]PYRAN-6-ONE |
| Molecular Structure: | |
|
|
|
| Formula: | C14H10 O5 |
| Molecular Weight: | 258.23 |
| Synonyms: | Alternariol(6CI,7CI); NSC 638263 |
| Density: | 1.563g/cm3 |
| Melting Point: | 350°C (rough estimate) |
| Boiling Point: | 586.894°C at 760 mmHg |
| Flash Point: | 232.286°C |
| Hazard Symbols: |
 T+
|
| Risk Codes: | R26/27/28 |
| Safety: | Poison by intraperitoneal route. An experimental teratogen. Other experimental reproductive effects. When heated to decomposition it emits acrid smoke and fumes. |
| PSA: | 90.90000 |
| LogP: | 2.37140 |
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Chemistry
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IUPAC Name: 3,7,9-trihydroxy-1-methylbenzo[c]isochromen-6-one
Molecular Formula: C14H10O5
Molecular Weight: 258.226200 g/mol
Canonical SMILES: c12c3c(c(=O)oc1cc(O)cc2C)c(cc(c3)O)O
InChI: InChI=1/C14H10O5/c1-6-2-7(15)5-11-12(6)9-3-8(16)4-10(17)13(9)14(18)19-11/h2-5,15-17H,1H3
Mol File: 641-38-3.mol
XLogP3-AA: 2.9
H-Bond Donor: 3
H-Bond Acceptor: 5
Rotatable Bond Count: 0
Tautomer Count: 147
Exact Mass: 258.052823
MonoIsotopic Mass: 258.052823
Topological Polar Surface Area: 87
Heavy Atom Count: 19
Complexity: 371
storage temp: 2-8 °C
Classification Code: Cholinergic Agents,Cholinesterase inhibitors,Enzyme Inhibitors,Natural Product,Neurotransmitter Agents,Reproductive Effect
Index of Refraction: 1.731
Molar Refractivity: 66 cm3
Molar Volume: 165.1 cm3
Polarizability: 26.16×10-24cm3
Surface Tension: 79.9 dyne/cm
Density: 1.563 g/cm3
Flash Point: 232.3 °C
Enthalpy of Vaporization: 90.88 kJ/mol
Boiling Point: 586.9 °C at 760 mmHg
Vapour Pressure of Alternariol (CAS NO.641-38-3): 2.26E-14 mmHg at 25 °C
Toxicity Data With Reference
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LDLo | intraperitoneal | 100mg/kg (100mg/kg) | EHP, Environmental Health Perspectives. Vol. 4, Pg. 87, 1973. |
Safety Profile
Hazard Codes: 
T+
Risk Statements: 26/27/28
R26/27/28: Very toxic by inhalation, in contact with skin and if swallowed.
Safety Statements: 28-36/37/39-45
S28: After contact with skin, wash immediately with plenty of soap-suds.
S36/37/39: Wear suitable protective clothing, gloves and eye/face protection.
S45:In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
WGK Germany: 3
RTECS: HP8757000
HazardClass: 6.1(b)
PackingGroup: III
Poison by intraperitoneal route. An experimental teratogen. Other experimental reproductive effects. When heated to decomposition Alternariol (CAS NO.641-38-3) emits acrid smoke and fumes.
Specification
1. Alternariol (CAS NO.641-38-3) can be called 3,4,4'-Trihydroxy-6'-methyl-2-biphenylcarboxylic acid,gamma lactone ; 6H-Dibenzo(b,d)pyran-6-one, 1-methyl-3,7,9-trihydroxy- ; AOH .
2. Alternariol is a toxic metabolite of Alternaria fungi. It is an important contaminant in cereals and fruits.
3. Alternariol exhibits antifungal and phytotoxic activity. It is reported to inhibit Cholinesterase .