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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
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
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PARENT -> SALT/SOLVATE