Keyword(s): Human Metabolites
Molecule Category Free-form
UNII R33083ZT00
EPA CompTox DTXSID1064370

Structure

InChI Key BMURONZFJJPAOK-UHFFFAOYSA-N
Smiles Clc1cc(Oc2ccccc2)ccc1
InChI
InChI=1S/C12H9ClO/c13-10-5-4-8-12(9-10)14-11-6-2-1-3-7-11/h1-9H

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H9Cl1O1
Molecular Weight 204.03
AlogP 4.13
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 9.23
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 6452-49-9
NORMAN SUSDAT
FDA SRS R33083ZT00
PubChem 94325
ChemSpider 21915.0