Keyword(s): Human Metabolites
Molecule Category Free-form
UNII BB8M9CV99E
EPA CompTox DTXSID701308442

Structure

InChI Key NLHDGEXLFCDTHQ-UHFFFAOYSA-N
Smiles O=CC=Cc1c2ccccc2cc2ccccc12
InChI
InChI=1S/C17H12O/c18-11-5-10-17-15-8-3-1-6-13(15)12-14-7-2-4-9-16(14)17/h1-12H

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H12O1
Molecular Weight 232.09
AlogP 4.21
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 17.07
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 503591-21-7
NORMAN SUSDAT
FDA SRS BB8M9CV99E
PubChem 3016028
ChemSpider 4896188.0