Keyword(s): Human Metabolites
Molecule Category Free-form
UNII CSQ9MY7PQ9
EPA CompTox DTXSID1020275

Structure

InChI Key YTISFYMPVILQRL-UHFFFAOYSA-N
Smiles Nc1ccc(Oc2ccc(Cl)cc2)cc1
InChI
InChI=1S/C12H10ClNO/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H,14H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H10Cl1N1O1
Molecular Weight 219.05
AlogP 3.71
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 35.25
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 101-79-1
NORMAN SUSDAT
FDA SRS CSQ9MY7PQ9
PubChem 7578
ChemSpider 7297.0