Basic information
- CAS
63019-40-9- Standard SMILES
Oc1cccc2ccc3c4ccccc4ccc3c12- InChIKey
CZCGRCFUEPALNV-UHFFFAOYSA-N- Molecular formula
- C18H12O
- Average molar mass
- 244.3 g/mol
- Monoisotopic mass
- 244.088815
Overview
Chrysen-4-ol is a hydroxychrysene that is chrysene in which the hydrogen at position 4 has been replaced by a hydroxy group. It is a metabolite of the polycyclic aromatic hydrocarbon chrysene. It has a role as a xenobiotic metabolite.
Names & identifiers
- Preferred name
- 4-Hydroxychrysene
- IUPAC
- chrysen-4-ol
- English name
- 4-HYDROXYCHRYSENE
- Molecular formula
- C18H12O
- Molecular weight
- 244.29
Names & synonyms
4-Hydroxychrysenechrysen-4-ol63019-40-94-CHRYSENOLTA8B0EJP5DCCRIS 2029BRN 3294466UNII-TA8B0EJP5DDTXSID00212267CHEBI:132406NCA01940NS00076967
Show more names
Q27225566
Database identifiers
- CAS
63019-40-9- PubChem CID
- 44286
- DTXSID
DTXSID00212267- ChEBI
CHEBI:132406- UNII
- TA8B0EJP5D
- Nikkaji
- J356.069D
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
- 19
- Formal charge
- 0
- Complexity
- 326
Experimental & physicochemical properties
Endocrine DisruptorsPotential endocrine disrupting compound
Physicochemical properties
- Melting point
- 273 · 273-275 °C
- Boiling point
- 498.2 · 498.2±14.0 °C(Predicted)
- Density
- 1.284 · 1.284±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · -20°C Freezer, Under inert atmosphere
- solubility
- Acetone (Slightly), Chloroform (Slightly), Methanol (Slightly, Heated, Sonicated)
- form
- Solid
- pka
- 9.4 · 9.40±0.30(Predicted)
- color
- Pale Brown to Brown
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 8 B0EJP5D · TA8B0EJP5D
Chemistry & industry
Applications
Uses4-Hydroxychrysene is a hydroxylated metabolite of Chrysene (C428000). 4-Hydroxychrysene is used in formation of estrogenic metabolites and in studying estrogen activity.
Suppliers3 total
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
艾吉析科技（上海）有限公司17717235263 17717235263 · [email protected]
深圳纽柯尔化学技术有限公司13612807752 · [email protected]
Additional notes
DefinitionChEBI: A hydroxychrysene that is chrysene in which the hydrogen at position 4 has been replaced by a hydroxy group. It is a metabolite of the polycyclic aromatic hydrocarbon chrysene.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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