5-CHLORO-3-ETHYL-2-METHYLBENZOXAZOLIUM P-TOLUENESULPHONATE

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Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID0069915

Structure

InChI Key JHXRZBGGUAYINO-UHFFFAOYSA-M
Smiles O=S(=O)([O-])C1=CC=C(C=C1)C.ClC=1C=CC=2OC(=[N+](C2C1)CC)C
InChI
InChI=1/C10H11ClNO.C7H8O3S/c1-3-12-7(2)13-10-5-4-8(11)6-9(10)12;1-6-2-4-7(5-3-6)11(8,9)10/h4-6H,3H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H11ClNO
Molecular Weight 367.06
AlogP 4.4
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 2.0
Polar Surface Area 73.43
Heavy Atoms 24.0

Cross References

Resources Reference
CAS NUMBER 63512-20-9
NORMAN SUSDAT
PubChem 113308
CONTENTS