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

Details

Stereochemistry ACHIRAL
Molecular Formula C12H12O6
Molecular Weight 252.2201
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 2-(4-OXIDANYL-4-OXIDANYLIDENE-BUTOXY)CARBONYLBENZOIC ACID

SMILES

OC(=O)CCCOC(=O)C1=C(C=CC=C1)C(O)=O

InChI

InChIKey=IYTPMLIWBZMBSL-UHFFFAOYSA-N
InChI=1S/C12H12O6/c13-10(14)6-3-7-18-12(17)9-5-2-1-4-8(9)11(15)16/h1-2,4-5H,3,6-7H2,(H,13,14)(H,15,16)

HIDE SMILES / InChI

Molecular Formula C12H12O6
Molecular Weight 252.2201
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 15:32:31 GMT 2023
Edited
by admin
on Sat Dec 16 15:32:31 GMT 2023
Record UNII
MG42ZW4LTL
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
2-(4-OXIDANYL-4-OXIDANYLIDENE-BUTOXY)CARBONYLBENZOIC ACID
Systematic Name English
Mono(3-carboxypropyl) phthalate
Common Name English
1,2-Benzenedicarboxylic acid, 1-(3-carboxypropyl) ester
Common Name English
1,2-Benzenedicarboxylic acid, mono(3-carboxypropyl) ester
Common Name English
Code System Code Type Description
PUBCHEM
53435015
Created by admin on Sat Dec 16 15:32:31 GMT 2023 , Edited by admin on Sat Dec 16 15:32:31 GMT 2023
PRIMARY
FDA UNII
MG42ZW4LTL
Created by admin on Sat Dec 16 15:32:31 GMT 2023 , Edited by admin on Sat Dec 16 15:32:31 GMT 2023
PRIMARY
CAS
66851-46-5
Created by admin on Sat Dec 16 15:32:31 GMT 2023 , Edited by admin on Sat Dec 16 15:32:31 GMT 2023
PRIMARY
EPA CompTox
DTXSID8052726
Created by admin on Sat Dec 16 15:32:31 GMT 2023 , Edited by admin on Sat Dec 16 15:32:31 GMT 2023
PRIMARY