Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 051GW48I3F
EPA CompTox DTXSID10891183

Structure

InChI Key UHJWZORSTYATLW-UHFFFAOYSA-N
Smiles O(c1ccccc1)c1c(cccc1)c1ccccc1
InChI
InChI=1S/C18H14O/c1-3-9-15(10-4-1)17-13-7-8-14-18(17)19-16-11-5-2-6-12-16/h1-14H

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H14O1
Molecular Weight 246.1
AlogP 5.15
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 9.23
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 6738-04-1
NORMAN SUSDAT
FDA SRS 051GW48I3F
PubChem 81220
ChemSpider 73277.0