Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 8E72QRZ33H
EPA CompTox DTXSID5020283

Structure

InChI Key BXIXXXYDDJVHDL-UHFFFAOYSA-N
Smiles C1=CC(=C(C=C1Cl)N)N
InChI
InChI=1S/C6H7ClN2/c7-4-1-2-5(8)6(9)3-4/h1-3H,8-9H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H7Cl1N2
Molecular Weight 142.03
AlogP 1.5
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Polar Surface Area 52.04
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 95-83-0
NORMAN SUSDAT
FDA SRS 8E72QRZ33H
PubChem 7263
ChemSpider 6993.0