Keyword(s): Human Metabolites
Molecule Category Free-form
UNII LZ646979LA
EPA CompTox DTXSID1059153

Structure

InChI Key OLCMNCWEUMBNIS-UHFFFAOYSA-N
Smiles COc1cc(OC)c(N)cc1Cl
InChI
InChI=1S/C8H10ClNO2/c1-11-7-4-8(12-2)6(10)3-5(7)9/h3-4H,10H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H10Cl1N1O2
Molecular Weight 187.04
AlogP 1.94
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 44.48
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 97-50-7
NORMAN SUSDAT
FDA SRS LZ646979LA
PubChem 66807
ChemSpider 60172.0