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

Details

Stereochemistry ACHIRAL
Molecular Formula C20H12O8
Molecular Weight 380.3045
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 2,2'-(2,5-DIHYDROXY-3,6-DIOXO-1,4-CYCLOHEXADIENE-1,4-DIYL)BIS(BENZOIC ACID)

SMILES

OC(=O)C1=CC=CC=C1C2=C(O)C(=O)C(=C(O)C2=O)C3=CC=CC=C3C(O)=O

InChI

InChIKey=YUAMKWYYHCKCSD-UHFFFAOYSA-N
InChI=1S/C20H12O8/c21-15-13(9-5-1-3-7-11(9)19(25)26)16(22)18(24)14(17(15)23)10-6-2-4-8-12(10)20(27)28/h1-8,21,24H,(H,25,26)(H,27,28)

HIDE SMILES / InChI

Molecular Formula C20H12O8
Molecular Weight 380.3045
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 Tue Apr 01 19:59:06 GMT 2025
Edited
by admin
on Tue Apr 01 19:59:06 GMT 2025
Record UNII
5BE0R9A42A
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
NSC-178017
Preferred Name English
2,2'-(2,5-DIHYDROXY-3,6-DIOXO-1,4-CYCLOHEXADIENE-1,4-DIYL)BIS(BENZOIC ACID)
Systematic Name English
BENZOIC ACID, 2,2'-(2,5-DIHYDROXY-3,6-DIOXO-1,4-CYCLOHEXADIENE-1,4-DIYL)BIS-
Systematic Name English
BENZOIC ACID, 2,2'-(3,6-DIHYDROXY-P-BENZOQUINON-2,5-YLENE)DI-
Common Name English
Code System Code Type Description
FDA UNII
5BE0R9A42A
Created by admin on Tue Apr 01 19:59:06 GMT 2025 , Edited by admin on Tue Apr 01 19:59:06 GMT 2025
PRIMARY
NSC
178017
Created by admin on Tue Apr 01 19:59:06 GMT 2025 , Edited by admin on Tue Apr 01 19:59:06 GMT 2025
PRIMARY
EPA CompTox
DTXSID50150100
Created by admin on Tue Apr 01 19:59:06 GMT 2025 , Edited by admin on Tue Apr 01 19:59:06 GMT 2025
PRIMARY
CAS
112553-96-5
Created by admin on Tue Apr 01 19:59:06 GMT 2025 , Edited by admin on Tue Apr 01 19:59:06 GMT 2025
PRIMARY
PUBCHEM
5383643
Created by admin on Tue Apr 01 19:59:06 GMT 2025 , Edited by admin on Tue Apr 01 19:59:06 GMT 2025
PRIMARY