1,2-Dihydro-1,2-dihydroxy-5-methylchrysene
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Basic information
- CAS
67411-81-8- Standard SMILES
Cc1cc2ccccc2c2ccc3c(c12)C=CC(O)C3O- InChIKey
ZUQHOPBWKPIZSS-UHFFFAOYSA-N- Molecular formula
- C19H16O2
- Average molar mass
- 276.3 g/mol
- Monoisotopic mass
- 276.11502975
Overview
major active metabolite of 5-methylchrysene; RN given refers to cpd without isomeric designation
Names & identifiers
- Preferred name
- 1,2-Dihydro-1,2-dihydroxy-5-methylchrysene
- IUPAC
- 5-methyl-1,2-dihydrochrysene-1,2-diol
- English name
- 1,2-dihydro-1,2-dihydroxy-5-methylchrysene
- Molecular formula
- C19H16O2
- Molecular weight
- 276.33
Names & synonyms
1,2-Dihydro-1,2-dihydroxy-5-methylchrysene5-Methylchrysene-1,2-dihydrodiol67411-81-81,2-CHRYSENEDIOL, 1,2-DIHYDRO-5-METHYL-5-MeC-1,2-diol5MC-1,2-diolRefChem:71897BRN 55685265-methyl-1,2-dihydrochrysene-1,2-diol1,2-Dihydroxy-1,2-dihydro-5-methylchryseneDTXSID90986687Chrysene, 1,2-dihydro-1,2-dihydroxy-5-methyl-
Show more names
CHEMBL3230493NS001159371,2-dihydro-1,2-dihydroxy-5-methyl-chrysene
Database identifiers
- CAS
67411-81-8- PubChem CID
- 49838
- DTXSID
DTXSID90986687- ChEMBL
CHEMBL3230493- Nikkaji
- J92.341I
Properties
Computed structural propertiesFilling in
- XLogP
- 3.6
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 418
Experimental & physicochemical properties
Endocrine DisruptorsPotential endocrine disrupting compound
Physicochemical properties
- Boiling point
- 359.24 °C · 359.24°C (rough estimate)
- Density
- 1.1642 · 1.1642 (rough estimate)
- refractive index
- 1.4709 · 1.4709 (estimate)
Chemistry & industry
Pharmacology
Metabolism/Metabolites5-Methyl-1,2-dihydrochrysene-1,2-diol is a known human metabolite of 5-methylchrysene.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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