1,2-Dihydro-3-methylbenz(j)aceanthrylen-1-ol
Basic information
- CAS
3342-98-1- Standard SMILES
Cc1ccc2cc3c(ccc4ccccc43)c3c2c1CC3O- InChIKey
CHNZFZQGTXDBFI-UHFFFAOYSA-N- Molecular formula
- C21H16O
- Average molar mass
- 284.3 g/mol
- Monoisotopic mass
- 284.12011513
Overview
RN given refers to cpd without isomeric designation
Names & identifiers
- Preferred name
- 1,2-Dihydro-3-methylbenz(j)aceanthrylen-1-ol
- IUPAC
- 3-methyl-1,2-dihydrobenzo[j]aceanthrylen-1-ol
- English name
- 1-hydroxy-3-methylcholanthrene
- Molecular formula
- C21H16O
- Molecular weight
- 284.35
Names & synonyms
1-Hydroxy-3-methylcholanthrene3-Methylcholanthren-1-ol3342-98-1H9B09O30BCBenz(j)aceanthrylen-1-ol, 1,2-dihydro-3-methyl-Benz[j]aceanthrylen-1-ol, 1,2-dihydro-3-methyl-RefChem:759851,2-Dihydro-3-methylbenz(j)aceanthrylen-1-ol1-Cholanthrenol, 3-methyl-15-Hydroxy-20-methylcholanthreneCCRIS 1080BRN 2293568
Show more names
1,2-Dihydro-3-methylbenz[j]aceanthrylen-1-ol
UNII-H9B09O30BC1,2-Dihydro-3-methylbenz(j)aceanthrylen- 1-ol3-methyl-1,2-dihydrocyclopenta[ij]tetraphen-1-olSCHEMBL15992274DTXSID70955038CHNZFZQGTXDBFI-UHFFFAOYSA-N1-HYDROXY-3-METHYLCHOLANTHRENE, (+/-)-3-Methyl-1,2-dihydrobenzo[j]aceanthrylen-1-ol #
Database identifiers
- CAS
3342-98-1- PubChem CID
- 18759
- DTXSID
DTXSID70955038- UNII
- H9B09O30BC
- Nikkaji
- J33.968G
Properties
Computed structural properties
- XLogP
- 5.3
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 432
Physicochemical properties
- Boiling point
- 366.84 °C · 366.84°C (rough estimate)
- Density
- 1.126 · 1.1260 (rough estimate)
- refractive index
- 1.48 · 1.4800 (estimate)
- FDA UNII
- 9 B09O30BC · H9B09O30BC
Chemistry & industry
Applications
Uses1-Hydroxy-3-methylcholanthrene is a major metabolite of 2-Methylcholanthrene and has been shown to exhibit carcinogenicity in rats at the site of injection, causing sarcomas in 42% of rats subjected to testing within 52 weeks of initial injection.
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Compound notes
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