Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 3950D6UEIQ
EPA CompTox DTXSID7049429

Structure

InChI Key AFPRJLBZLPBTPZ-UHFFFAOYSA-N
Smiles O=C1C(=O)C2=CC=CC3=CC=CC1=C32
InChI
InChI=1/C12H6O2/c13-11-8-5-1-3-7-4-2-6-9(10(7)8)12(11)14/h1-6H

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H6O2
Molecular Weight 182.04
AlogP 2.22
Hydrogen Bond Acceptor 2.0
Polar Surface Area 34.14
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 82-86-0
NORMAN SUSDAT
FDA SRS 3950D6UEIQ
PubChem 6724