Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30170083

Structure

InChI Key PNLPXABQLXSICH-UHFFFAOYSA-N
Smiles Nc1ccc(O)cc1Cl
InChI
InChI=1S/C6H6ClNO/c7-5-3-4(9)1-2-6(5)8/h1-3,9H,8H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H6Cl1N1O1
Molecular Weight 143.01
AlogP 1.63
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Polar Surface Area 46.25
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 17609-80-2
NORMAN SUSDAT
PubChem 87184
ChemSpider 78647.0