Keyword(s): Human Metabolites
Molecule Category Free-form
UNII YQ2NS3GL2B
EPA CompTox DTXSID80363100

Structure

InChI Key AJROJTARXSATEB-UHFFFAOYSA-N
Smiles COc1cc(N)c(Cl)cc1Cl
InChI
InChI=1S/C7H7Cl2NO/c1-11-7-3-6(10)4(8)2-5(7)9/h2-3H,10H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H7Cl2N1O1
Molecular Weight 190.99
AlogP 2.58
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 35.25
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 98446-49-2
NORMAN SUSDAT
FDA SRS YQ2NS3GL2B