U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ACHIRAL
Molecular Formula C16H23ClN3O6P
Molecular Weight 419.797
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 4-(5-(2-CHLOROETHYL(2-PHOSPHONOOXYETHYL)AMINO)-1-METHYL-BENZIMIDAZOL-2-YL)BUTANOIC ACID

SMILES

CN1C(CCCC(O)=O)=NC2=C1C=CC(=C2)N(CCCl)CCOP(O)(O)=O

InChI

InChIKey=WGQGKUIRUBNRIA-UHFFFAOYSA-N
InChI=1S/C16H23ClN3O6P/c1-19-14-6-5-12(20(8-7-17)9-10-26-27(23,24)25)11-13(14)18-15(19)3-2-4-16(21)22/h5-6,11H,2-4,7-10H2,1H3,(H,21,22)(H2,23,24,25)

HIDE SMILES / InChI

Molecular Formula C16H23ClN3O6P
Molecular Weight 419.797
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 15:32:37 GMT 2023
Edited
by admin
on Sat Dec 16 15:32:37 GMT 2023
Record UNII
XSD3N78X59
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
4-(5-(2-CHLOROETHYL(2-PHOSPHONOOXYETHYL)AMINO)-1-METHYL-BENZIMIDAZOL-2-YL)BUTANOIC ACID
Systematic Name English
BENDAMUSTINE METABOLITE MET16
Common Name English
Code System Code Type Description
PUBCHEM
155804701
Created by admin on Sat Dec 16 15:32:37 GMT 2023 , Edited by admin on Sat Dec 16 15:32:37 GMT 2023
PRIMARY PUBCHEM
FDA UNII
XSD3N78X59
Created by admin on Sat Dec 16 15:32:37 GMT 2023 , Edited by admin on Sat Dec 16 15:32:37 GMT 2023
PRIMARY
Related Record Type Details
PARENT -> METABOLITE
URINE