Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 1BT0256Y8O
EPA CompTox DTXSID8030423

Structure

InChI Key OUGIDAPQYNCXRA-UHFFFAOYSA-N
Smiles O=c1cc(oc2ccc3ccccc3c12)c1ccccc1
InChI
InChI=1S/C19H12O2/c20-16-12-18(14-7-2-1-3-8-14)21-17-11-10-13-6-4-5-9-15(13)19(16)17/h1-12H

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H12O2
Molecular Weight 272.08
AlogP 4.61
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 30.21
Heavy Atoms 21.0

Cross References

Resources Reference
CAS NUMBER 6051-87-2
NORMAN SUSDAT
FDA SRS 1BT0256Y8O
PubChem 2361
ChemSpider 2271.0