U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS
This repository is under review for potential modification in compliance with Administration directives.

Details

Stereochemistry ACHIRAL
Molecular Formula C16H22Cl3NO2
Molecular Weight 366.71
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of CHLORAMBUCIL CHLOROETHYL ESTER

SMILES

ClCCOC(=O)CCCC1=CC=C(C=C1)N(CCCl)CCCl

InChI

InChIKey=DUPWPMRXQCYAKW-UHFFFAOYSA-N
InChI=1S/C16H22Cl3NO2/c17-8-11-20(12-9-18)15-6-4-14(5-7-15)2-1-3-16(21)22-13-10-19/h4-7H,1-3,8-13H2

HIDE SMILES / InChI

Molecular Formula C16H22Cl3NO2
Molecular Weight 366.71
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 Mon Mar 31 21:24:47 GMT 2025
Edited
by admin
on Mon Mar 31 21:24:47 GMT 2025
Record UNII
KI3JYQ5ELG
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
CHLORAMBUCIL CHLOROETHYL ESTER
Common Name English
BENZENEBUTANOIC ACID, 4-(BIS(2-CHLOROETHYL)AMINO)-, 2-CHLOROETHYL ESTER
Preferred Name English
CHLORAMBUCIL IMPURITY D [EP IMPURITY]
Common Name English
2-CHLOROETHYL 4-(4-(BIS(2-CHLOROETHYL)AMINO)PHENYL)BUTANOATE
Systematic Name English
Code System Code Type Description
PUBCHEM
76959209
Created by admin on Mon Mar 31 21:24:47 GMT 2025 , Edited by admin on Mon Mar 31 21:24:47 GMT 2025
PRIMARY
ECHA (EC/EINECS)
304-088-4
Created by admin on Mon Mar 31 21:24:47 GMT 2025 , Edited by admin on Mon Mar 31 21:24:47 GMT 2025
PRIMARY
FDA UNII
KI3JYQ5ELG
Created by admin on Mon Mar 31 21:24:47 GMT 2025 , Edited by admin on Mon Mar 31 21:24:47 GMT 2025
PRIMARY
CAS
94236-91-6
Created by admin on Mon Mar 31 21:24:47 GMT 2025 , Edited by admin on Mon Mar 31 21:24:47 GMT 2025
PRIMARY
EPA CompTox
DTXSID501196946
Created by admin on Mon Mar 31 21:24:47 GMT 2025 , Edited by admin on Mon Mar 31 21:24:47 GMT 2025
PRIMARY
Related Record Type Details
PARENT -> IMPURITY