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

Details

Stereochemistry ACHIRAL
Molecular Formula C36H42O12S2
Molecular Weight 730.841
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of CE-1037 FREE ACID

SMILES

CC(C)(CS(=O)(=O)C1=CC=C(OC(=O)C(C)(C)C2=CC=C(C=C2)C(C)(C)C(=O)OC3=CC=C(C=C3)S(=O)(=O)CC(C)(C)C(O)=O)C=C1)C(O)=O

InChI

InChIKey=HVXFLNJFYRWDQU-UHFFFAOYSA-N
InChI=1S/C36H42O12S2/c1-33(2,29(37)38)21-49(43,44)27-17-13-25(14-18-27)47-31(41)35(5,6)23-9-11-24(12-10-23)36(7,8)32(42)48-26-15-19-28(20-16-26)50(45,46)22-34(3,4)30(39)40/h9-20H,21-22H2,1-8H3,(H,37,38)(H,39,40)

HIDE SMILES / InChI

Molecular Formula C36H42O12S2
Molecular Weight 730.841
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 22:13:45 GMT 2025
Edited
by admin
on Mon Mar 31 22:13:45 GMT 2025
Record UNII
SPWHS19WTL
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
1,4-BENZENEDIACETIC ACID, .ALPHA.,.ALPHA.,.ALPHA.',.ALPHA.'-TETRAMETHYL-, BIS(4-((2-CARBOXY-2-METHYLPROPYL)SULFONYL)PHENYL) ESTER
Preferred Name English
CE-1037 FREE ACID
Code English
UT-77
Code English
MDL-201404AY
Code English
MDL-201404 FREE ACID
Code English
Code System Code Type Description
FDA UNII
SPWHS19WTL
Created by admin on Mon Mar 31 22:13:45 GMT 2025 , Edited by admin on Mon Mar 31 22:13:45 GMT 2025
PRIMARY
EPA CompTox
DTXSID30933958
Created by admin on Mon Mar 31 22:13:45 GMT 2025 , Edited by admin on Mon Mar 31 22:13:45 GMT 2025
PRIMARY
CAS
150493-09-7
Created by admin on Mon Mar 31 22:13:45 GMT 2025 , Edited by admin on Mon Mar 31 22:13:45 GMT 2025
PRIMARY
PUBCHEM
9875205
Created by admin on Mon Mar 31 22:13:45 GMT 2025 , Edited by admin on Mon Mar 31 22:13:45 GMT 2025
PRIMARY
Related Record Type Details
ACTIVE MOIETY