4-[[[(3,4-DICHLOROPHENYL)AMINO]CARBONYL]AMINO]-N,N,N-TRIMETHYLANILINIUM METHYL SULPHATE

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Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30918043

Structure

InChI Key WXQQPYXFJSTNRG-UHFFFAOYSA-N
Smiles O=C(NC1=CC=C(C=C1)[N+](C)(C)C)NC2=CC=C(Cl)C(Cl)=C2.O=S(=O)([O-])OC
InChI
InChI=1/C16H17Cl2N3O.CH4O4S/c1-21(2,3)13-7-4-11(5-8-13)19-16(22)20-12-6-9-14(17)15(18)10-12;1-5-6(2,3)4/h4-10H,1-3H3,(H-,19,20,22);1H3,(H,2,3,4)

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H18Cl2N3O
Molecular Weight 449.06
AlogP 3.09
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 111.05
Heavy Atoms 28.0

Cross References

Resources Reference
CAS NUMBER 93777-84-5
NORMAN SUSDAT
PubChem 5744126
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