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Details

Stereochemistry ACHIRAL
Molecular Formula C8H10N4O2.C7H6O2
Molecular Weight 316.3125
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of CAFFEINE BENZOATE

SMILES

Cn1cnc2c1c(=O)n(C)c(=O)n2C.c1ccc(cc1)C(=O)O

InChI

InChIKey=VXXKVQICUHMECR-UHFFFAOYSA-N
InChI=1S/C8H10N4O2.C7H6O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;8-7(9)6-4-2-1-3-5-6/h4H,1-3H3;1-5H,(H,8,9)

HIDE SMILES / InChI

Molecular Formula C8H10N4O2
Molecular Weight 194.1909
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Molecular Formula C7H6O2
Molecular Weight 122.1216
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Approval Year

PubMed

PubMed

TitleDatePubMed
Fixed drug combinations and the displacement of bilirubin from albumin.
1971 Jul
Supraventricular tachycardia in a patient receiving ECT, clozapine, and caffeine.
1994 Sep
Effect of caffeine on UVB-induced carcinogenesis, apoptosis, and the elimination of UVB-induced patches of p53 mutant epidermal cells in SKH-1 mice.
2008 Mar-Apr
Patents

Patents

Substance Class Chemical
Created
by admin
on Sat Jun 26 01:13:37 UTC 2021
Edited
by admin
on Sat Jun 26 01:13:37 UTC 2021
Record UNII
C2154V12SE
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
CAFFEINE BENZOATE
INCI  
INCI  
Official Name English
1H-PURINE-2,6-DIONE, 3,7-DIHYDRO-1,3,7-TRIMETHYL-, BENZOATE (1:1)
Systematic Name English
BENZOIC ACID, COMPD. WITH 3,7-DIHYDRO-1,3,7-TRIMETHYL-1H-PURINE-2,6-DIONE (1:1)
Systematic Name English
BENZOIC ACID, COMPD. WITH CAFFEINE (1:1)
Common Name English
CAFFEINE BENZOATE [INCI]
Common Name English
1H-PURINE-2,6-DIONE, 3,7-DIHYDRO-1,3,7-TRIMETHYL-, MONOBENZOATE
Systematic Name English
CAFFEINE, MONOBENZOATE
Systematic Name English
Code System Code Type Description
EPA CompTox
5743-17-9
Created by admin on Sat Jun 26 01:13:38 UTC 2021 , Edited by admin on Sat Jun 26 01:13:38 UTC 2021
PRIMARY
PUBCHEM
64120
Created by admin on Sat Jun 26 01:13:38 UTC 2021 , Edited by admin on Sat Jun 26 01:13:38 UTC 2021
PRIMARY
FDA UNII
C2154V12SE
Created by admin on Sat Jun 26 01:13:38 UTC 2021 , Edited by admin on Sat Jun 26 01:13:38 UTC 2021
PRIMARY
CAS
5743-17-9
Created by admin on Sat Jun 26 01:13:38 UTC 2021 , Edited by admin on Sat Jun 26 01:13:38 UTC 2021
PRIMARY
ECHA (EC/EINECS)
227-257-3
Created by admin on Sat Jun 26 01:13:38 UTC 2021 , Edited by admin on Sat Jun 26 01:13:38 UTC 2021
PRIMARY
Related Record Type Details
PARENT -> SALT/SOLVATE
PARENT -> SALT/SOLVATE