1-Hydroxybenz[a]anthracene
Basic information
- CAS
69847-26-3- Standard SMILES
Oc1cccc2ccc3cc4ccccc4cc3c12- InChIKey
PBPCCBLJHAAYFD-UHFFFAOYSA-N- Molecular formula
- C18H12O
- Average molar mass
- 244.3 g/mol
- Monoisotopic mass
- 244.088815
Overview
Tetraphen-1-ol is a member of the class of tetraphenes that is tetraphene in which the hydrogen at position 1 has been replaced by a hydroxy group. It is a urinary hydroxylated metabolite of tetraphene (benzo[a]anthracene). It has a role as a human xenobiotic metabolite. It is a member of phenols and a member of tetraphenes. It derives from a hydride of a tetraphene.
Names & identifiers
- Preferred name
- 1-Hydroxybenz[a]anthracene
- IUPAC
- benzo[a]anthracen-1-ol
- English name
- 1-Hydroxybenz(a)anthracene
- Molecular formula
- C18H12O
- Molecular weight
- 244.29
Names & synonyms
tetraphen-1-ol1-hydroxybenz[a]anthracene1-HYDROXYBENZ(A)ANTHRACENE1-tetraphenolBenzo[a]anthracene-1-oltetraphene-1-olTIV4XO19AFBenz[a]anthracenol1-hydroxytetraphene1-HYDROXYBENZO[A]ANTHRACENEUNII-TIV4XO19AFDTXSID6038297
Show more names
Benz[a]anthracen-1-ol
CHEBI:132369benz(a)anthracenolbenzo(a)anthracene-1-ol1-hydroxybenzo(a)anthraceneRefChem:76017DTXCID4018297Benz(a)anthracen-1-ol69847-26-3
Database identifiers
- CAS
69847-26-3- PubChem CID
- 135458
- DTXSID
DTXSID6038297- ChEBI
CHEBI:132369- UNII
- TIV4XO19AF
- Nikkaji
- J960.913J
Properties
Computed structural properties
- XLogP
- 5.4
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 326
Experimental & physicochemical properties
Endocrine DisruptorsPotential endocrine disrupting compound
Physicochemical properties
- FDA UNII
- 4 XO19AF · TIV4XO19AF
Chemistry & industry
Applications
Uses1-Hydroxybenz[a]anthracene is a metabolite of monohydroxy polycyclic aromatic hydrocarbon (PAH) toxin.
Additional notes
DefinitionChEBI: Tetraphen-1-ol is a member of the class of tetraphenes that is tetraphene in which the hydrogen at position 1 has been replaced by a hydroxy group. It is a urinary hydroxylated metabolite of tetraphene (benzo[a]anthracene). It has a role as a human xenobiotic metabolite. It is a member of tetraphenes and a member of phenols. It derives from a hydride of a tetraphene.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…