6-Hydroxychrysene
Basic information
- CAS
37515-51-8- Standard SMILES
Oc1cc2c3ccccc3ccc2c2ccccc12- InChIKey
VXFDOYXVHRYCGS-UHFFFAOYSA-N- Molecular formula
- C18H12O
- Average molar mass
- 244.3 g/mol
- Monoisotopic mass
- 244.088815
Overview
Chrysen-6-ol is a hydroxychrysene that is chrysene in which the hydrogen at position 6 has been replaced by a hydroxy group.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
- 6-Hydroxychrysene
- IUPAC
- chrysen-6-ol
- English name
- 6-Hydroxy-chrysene
- Molecular formula
- C18H12O
- Molecular weight
- 244.29
Names & synonyms
6-Hydroxychrysenechrysen-6-ol37515-51-86-CHRYSENOL9CRJ4NM6HVDTXSID6038324J356.071FCHEBI:132407RefChem:104767DTXCID40183246-HYDROXY-CHRYSENECCRIS 2031
Show more names
6-Hydroxychrysene@100 μg/mL in Toluene6-HYDROXYCHRYSENE UNLABELED 50 UG/ML IN TOLUENE6-HYDROXYCHRYSENE UNLABELED 50 UG/ML IN ACETONITRILE
UNII-9CRJ4NM6HVBRN 1970026SCHEMBL8288093SCHEMBL14354344SCHEMBL29815165MSK15416MFCD00127745DB-350518
Database identifiers
- CAS
37515-51-8- PubChem CID
- 37766
- DTXSID
DTXSID6038324- ChEBI
CHEBI:132407- UNII
- 9CRJ4NM6HV
- Nikkaji
- J356.071F
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
Collision Cross Section
158.68 Ų [M-H]- [CCS Type: DT; Method: stepped-field]
157.3 Ų [M-H]-
Physicochemical properties
- Melting point
- 248 · 248-250 °C (decomp)
- Boiling point
- 498.2 · 498.2±14.0 °C(Predicted)
- Density
- 1.284 · 1.284±0.06 g/cm3(Predicted)
- solubility
- Acetone (Slightly), Methanol (Slightly)
- form
- Solid
- pka
- 9.4 · 9.40±0.30(Predicted)
- color
- Light Brown to Brown
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 9 CRJ4NM6HV · 9CRJ4NM6HV
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Regulatory InformationHazard Traits - Hazard Trait Undefined
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Applications
Uses6-Hydroxychrysene is a hydroxylated metabolite of Chrysene (C428000). It can be a potential endocrine disruptor that targets breast cancer prtoteins.
Additional notes
DefinitionChEBI: A hydroxychrysene that is chrysene in which the hydrogen at position 6 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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