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

Details

Stereochemistry ACHIRAL
Molecular Formula 2C7H5O2.Ca
Molecular Weight 282.305
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of CALCIUM BENZOATE

SMILES

[Ca++].[O-]C(=O)C1=CC=CC=C1.[O-]C(=O)C2=CC=CC=C2

InChI

InChIKey=NSQPPSOSXWOZNH-UHFFFAOYSA-L
InChI=1S/2C7H6O2.Ca/c2*8-7(9)6-4-2-1-3-5-6;/h2*1-5H,(H,8,9);/q;;+2/p-2

HIDE SMILES / InChI
Molecular Formula C7H5O2
Molecular Weight 121.1134
Charge -1
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE
Molecular Formula Ca
Molecular Weight 40.078
Charge 2
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Approval Year

Unknown
86413
Substance Class Chemical
Created
by admin
on Fri Dec 15 14:57:52 UTC 2023
Edited
by admin
on Fri Dec 15 14:57:52 UTC 2023
Record UNII
3QDE968MKD
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
CALCIUM BENZOATE
FCC   INCI  
INCI  
Official Name English
CALCIUM BENZOATE [INCI]
Common Name English
CALCIUM BENZOATE [USP-RS]
Common Name English
CALCIUM BENZOATE [FCC]
Common Name English
E-213
Code English
INS-213
Code English
CALCIUM BENZOATE (E 213)
Common Name English
BENZOIC ACID, CALCIUM SALT
Common Name English
CALCIUM DIBENZOATE
Systematic Name English
MONOCALCIUM BENZOATE
Systematic Name English
INS NO.213
Code English
E213
Common Name English
BENZOCALOL
Common Name English
Classification Tree Code System Code
FDA ORPHAN DRUG 326110
Created by admin on Fri Dec 15 14:57:52 UTC 2023 , Edited by admin on Fri Dec 15 14:57:52 UTC 2023
CODEX ALIMENTARIUS (GSFA) INS-213
Created by admin on Fri Dec 15 14:57:52 UTC 2023 , Edited by admin on Fri Dec 15 14:57:52 UTC 2023
JECFA EVALUATION INS-213
Created by admin on Fri Dec 15 14:57:52 UTC 2023 , Edited by admin on Fri Dec 15 14:57:52 UTC 2023
Code System Code Type Description
NCI_THESAURUS
C92224
Created by admin on Fri Dec 15 14:57:52 UTC 2023 , Edited by admin on Fri Dec 15 14:57:52 UTC 2023
PRIMARY
WIKIPEDIA
CALCIUM BENZOATE
Created by admin on Fri Dec 15 14:57:52 UTC 2023 , Edited by admin on Fri Dec 15 14:57:52 UTC 2023
PRIMARY
FDA UNII
3QDE968MKD
Created by admin on Fri Dec 15 14:57:52 UTC 2023 , Edited by admin on Fri Dec 15 14:57:52 UTC 2023
PRIMARY
ECHA (EC/EINECS)
218-235-4
Created by admin on Fri Dec 15 14:57:52 UTC 2023 , Edited by admin on Fri Dec 15 14:57:52 UTC 2023
PRIMARY
SMS_ID
100000170330
Created by admin on Fri Dec 15 14:57:52 UTC 2023 , Edited by admin on Fri Dec 15 14:57:52 UTC 2023
PRIMARY
RS_ITEM_NUM
1086378
Created by admin on Fri Dec 15 14:57:52 UTC 2023 , Edited by admin on Fri Dec 15 14:57:52 UTC 2023
PRIMARY
CAS
2090-05-3
Created by admin on Fri Dec 15 14:57:52 UTC 2023 , Edited by admin on Fri Dec 15 14:57:52 UTC 2023
PRIMARY
PUBCHEM
62425
Created by admin on Fri Dec 15 14:57:52 UTC 2023 , Edited by admin on Fri Dec 15 14:57:52 UTC 2023
PRIMARY
NCI_THESAURUS
C45678
Created by admin on Fri Dec 15 14:57:52 UTC 2023 , Edited by admin on Fri Dec 15 14:57:52 UTC 2023
CONCEPT Industrial Aid
EVMPD
SUB184162
Created by admin on Fri Dec 15 14:57:52 UTC 2023 , Edited by admin on Fri Dec 15 14:57:52 UTC 2023
PRIMARY
EPA CompTox
DTXSID4044612
Created by admin on Fri Dec 15 14:57:52 UTC 2023 , Edited by admin on Fri Dec 15 14:57:52 UTC 2023
PRIMARY
Related Record Type Details
Structure of Benzoic acid
PARENT -> SALT/SOLVATE
Structure of CALCIUM BENZOATE TRIHYDRATE
SOLVATE->ANHYDROUS
NIH
NCATS
PRIVACY ACT
ACCESSIBILITY
DISCLAIMER
HHS VULNERABILITY DISCLOSURE
For language access assistance, contact the NCATS Public Information Officer
National Center for Advancing Translational Sciences (NCATS),
6701 Democracy Boulevard, Bethesda MD 20892-4874 • 301-594-8966