Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID60947205

Structure

InChI Key BWKCTRNUADVCOH-UHFFFAOYSA-N
Smiles [I-].ClC=1C=C2C(=CC1Cl)[NH+](CC)C(N2CC)C
InChI
InChI=1/C12H16Cl2N2.HI/c1-4-15-8(3)16(5-2)12-7-10(14)9(13)6-11(12)15;/h6-8H,4-5H2,1-3H3;1H

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H16Cl2N2
Molecular Weight 385.98
AlogP 4.62
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 6.48
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 24351-12-0
NORMAN SUSDAT
PubChem 21116626