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Details

Stereochemistry ACHIRAL
Molecular Formula 2C7H5O2.Cu.2H2O
Molecular Weight 341.803
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of CUPRIC BENZOATE DIHYDRATE

SMILES

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

InChI

InChIKey=CMZRZTFZNBIXON-UHFFFAOYSA-L
InChI=1S/2C7H6O2.Cu.2H2O/c2*8-7(9)6-4-2-1-3-5-6;;;/h2*1-5H,(H,8,9);;2*1H2/q;;+2;;/p-2

HIDE SMILES / InChI

Molecular Formula HO
Molecular Weight 17.0073
Charge -1
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Molecular Formula C7H6O2
Molecular Weight 122.1213
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Molecular Formula Cu
Molecular Weight 63.546
Charge 2
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Description
Curator's Comment: description was created based on several sources, including: https://www.ncbi.nlm.nih.gov/pubmed/17397929 | https://echa.europa.eu/substance-information/-/substanceinfo/100.007.776

Cupric benzoate is the chemical compound derived from the cupric ion and the conjugate base of benzoic acid. Cupric benzoate is used in pyrotechnics to create a blue flame. This substance is harmful if swallowed and may cause respiratory irritation. Cupric benzoate complexes incorporating 2-(4'-thiazolyl)benzimidazole (thiabendazole), 2-(2-pyridyl)benzimidazole and 1,10-phenanthroline had demonstrated anticancer activities.

Approval Year

Conditions

Conditions

ConditionModalityTargetsHighest PhaseProduct
PubMed

PubMed

TitleDatePubMed
Magnetic properties of a quasi-one-dimensional S=1/2 antiferromagnet: Copper benzoate.
1996 Feb 1
Preparation of a chiral, 2-dimensional network containing metallacrown and copper benzoate building blocks.
2000 Aug, 7
Effects of the Dzyaloshinskii-Moriya interaction on low-energy magnetic excitations in copper benzoate.
2003 May 23
Synthesis, X-ray crystal structures and biomimetic and anticancer activities of novel copper(II)benzoate complexes incorporating 2-(4'-thiazolyl)benzimidazole (thiabendazole), 2-(2-pyridyl)benzimidazole and 1,10-phenanthroline as chelating nitrogen donor ligands.
2007 Jun
Patents

Sample Use Guides

In Vivo Use Guide
Unknown
Route of Administration: Unknown
In Vitro Use Guide
Unknown
Substance Class Chemical
Created
by admin
on Sat Dec 16 04:36:18 GMT 2023
Edited
by admin
on Sat Dec 16 04:36:18 GMT 2023
Record UNII
HGU0F0G6VN
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
CUPRIC BENZOATE DIHYDRATE
Common Name English
BENZOIC ACID, COPPER(2+) SALT, DIHYDRATE
Common Name English
BENZOIC ACID, COPPER(2+) SALT, HYDRATE (2:1:2)
Common Name English
COPPER(II) BENZOATE DIHYDRATE
Systematic Name English
BENZOIC ACID COPPER (II) SALT DIHYDRATE
Common Name English
BENZOIC ACID COPPER SALT DIHYDRATE [MI]
Common Name English
Code System Code Type Description
EPA CompTox
DTXSID50209203
Created by admin on Sat Dec 16 04:36:19 GMT 2023 , Edited by admin on Sat Dec 16 04:36:19 GMT 2023
PRIMARY
CAS
6046-97-5
Created by admin on Sat Dec 16 04:36:19 GMT 2023 , Edited by admin on Sat Dec 16 04:36:19 GMT 2023
PRIMARY
PUBCHEM
71586852
Created by admin on Sat Dec 16 04:36:19 GMT 2023 , Edited by admin on Sat Dec 16 04:36:19 GMT 2023
PRIMARY
MERCK INDEX
m2363
Created by admin on Sat Dec 16 04:36:19 GMT 2023 , Edited by admin on Sat Dec 16 04:36:19 GMT 2023
PRIMARY Merck Index
FDA UNII
HGU0F0G6VN
Created by admin on Sat Dec 16 04:36:19 GMT 2023 , Edited by admin on Sat Dec 16 04:36:19 GMT 2023
PRIMARY
Related Record Type Details
ANHYDROUS->SOLVATE