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

Details

Stereochemistry ABSOLUTE
Molecular Formula C19H17Cl3N2O8
Molecular Weight 507.706
Optical Activity UNSPECIFIED
Defined Stereocenters 5 / 5
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 2'-O-GLUCURONIDE-TRICLOCARBAN

SMILES

O[C@@H]1[C@@H](O)[C@H](OC2=C(NC(=O)NC3=CC=C(Cl)C(Cl)=C3)C=CC(Cl)=C2)O[C@@H]([C@H]1O)C(O)=O

InChI

InChIKey=XCQBQJHEPXUNPG-RNGZQALNSA-N
InChI=1S/C19H17Cl3N2O8/c20-7-1-4-11(24-19(30)23-8-2-3-9(21)10(22)6-8)12(5-7)31-18-15(27)13(25)14(26)16(32-18)17(28)29/h1-6,13-16,18,25-27H,(H,28,29)(H2,23,24,30)/t13-,14-,15+,16-,18+/m0/s1

HIDE SMILES / InChI

Molecular Formula C19H17Cl3N2O8
Molecular Weight 507.706
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 5 / 5
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 17:35:59 UTC 2023
Edited
by admin
on Sat Dec 16 17:35:59 UTC 2023
Record UNII
RNG6PMO9T1
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
2'-O-GLUCURONIDE-TRICLOCARBAN
Common Name English
5-CHLORO-2-((((3,4-DICHLOROPHENYL)AMINO)CARBONYL)AMINO)PHENYL .BETA.-D-GLUCOPYRANOSIDURONIC ACID
Systematic Name English
.BETA.-D-GLUCOPYRANOSIDURONIC ACID, 5-CHLORO-2-((((3,4-DICHLOROPHENYL)AMINO)CARBONYL)AMINO)PHENYL
Systematic Name English
Code System Code Type Description
FDA UNII
RNG6PMO9T1
Created by admin on Sat Dec 16 17:36:00 UTC 2023 , Edited by admin on Sat Dec 16 17:36:00 UTC 2023
PRIMARY
CAS
63348-33-4
Created by admin on Sat Dec 16 17:36:00 UTC 2023 , Edited by admin on Sat Dec 16 17:36:00 UTC 2023
PRIMARY
PUBCHEM
102458793
Created by admin on Sat Dec 16 17:36:00 UTC 2023 , Edited by admin on Sat Dec 16 17:36:00 UTC 2023
PRIMARY
Related Record Type Details
METABOLIC ENZYME -> SUBSTRATE
Related Record Type Details
PARENT -> METABOLITE