Benzoic acid

Details

Stereochemistry	ACHIRAL
Molecular Formula	C7H6O2
Molecular Weight	122.1213
Optical Activity	NONE
Defined Stereocenters	0 / 0
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

SMILES

OC(=O)C1=CC=CC=C1

InChI

InChIKey=WPYMKLBDIGXBTP-UHFFFAOYSA-N

InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)

HIDE SMILES / InChI

Molecular Formula	C7H6O2
Molecular Weight	122.1213
Charge	0
Count	MOL RATIO 1 MOL RATIO (average)

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Description

Benzoic acid is a natural ingredient occurring in many foodstuffs and in plant extracts. Benzoic acid, its salts and esters are used as preservatives in cosmetic products, with a maximum concentration of 0.5 %. Benzoic acid and sodium benzoate are on the FDA list of substances that are generally recognized as safe (GRAS). Both may be used as antimicrobial agents, flavouring agents and as adjuvants with a current maximum level of 0.1% in food. Benzoic acid is a constituent of Whitfield Ointment, which is used for the treatment of fungal skin diseases such as tinea, ringworm, and athlete's foot. Adverse effect of Whitfield Ointment: occasionally, a localized mild inflammatory response occurs.

CNS Activity

Originator

Approval Year

Targets

Primary Target	Pharmacology	Condition	Potency
Glycolysis / Gluconeogenesis 8	Inhibitor 8,297

Conditions

Condition	Modality	Highest Phase	Product
Unknown 2,578
Tinea pedis 28	Curative	Approved 8,429	Whitfield’s ointment
Tinea capitis 4	Curative	Approved 8,429	Whitfield’s ointment
Hyperammonemia 4	Primary	Approved 8,429	UCEPHAN

C_max

Value	Dose	Co-administered	Analyte	Population
99.7 μg/mL	40 mg single, oral		BENZOIC ACID plasma	Homo sapiens

AUC

Value	Dose	Co-administered	Analyte	Population
104.4 μg × h/mL	40 mg single, oral		BENZOIC ACID plasma	Homo sapiens

T_1/2

Value	Dose	Co-administered	Analyte	Population
0.5 h	40 mg single, oral		BENZOIC ACID plasma	Homo sapiens

Sourcing

Sourcing

Show entries

Vendor/Aggregator	ID	URL
ChEBI	CHEBI:30746	https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:30746
ChemicalBook	CB8698780	https://www.chemicalbook.com/ChemicalProductProperty_EN_CB8698780
MolPort	MolPort-000-871-563	https://www.molport.com/shop/molecule-link/MolPort-000-871-563
ZINC	ZINC000000001011	http://zinc15.docking.org/substances/ZINC000000001011
eMolecules	478490	https://www.emolecules.com/cgi-bin/more?vid=478490

Showing 1 to 5 of 5 entries

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PubMed

Show entries

Title	Date	PubMed
[Studies on the infrared and fluorescence spectra of europium lanthanum-benzoate complexes].	1999 Aug	15818956
Acid tolerance of Escherichia coli O157:H7 and its survival in apple juice.	2001	11327111
Directed control of electroosmotic flow in nonaqueous electrolytes using poly(ethylene glycol) coated capillaries.	2001	11296921
In vivo 1H magnetic resonance spectroscopic measurement of brain glycine levels in nonketotic hyperglycinemia.	2001 Apr	11296595
Long-term treatment with sodium phenylbutyrate in ornithine transcarbamylase-deficient patients.	2001 Apr	11286510

Showing 1 to 5 of 35 entries

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Patents

Sample Use Guides

In Vivo Use Guide

Oral/Parenteral Toxicity: oral-rat LD50 825 mg/kg oral-mouse LD50 235 mg/kg intravenous-rabbit LDLo 400 mg/kg

Route of Administration: Other

In Vitro Use Guide

Colorimetric titration of protein thiol groups revealed that in the presence of ammonium benzoate (0.12 mM), the two muteins were not oxidized at cysteines whereas in the wild-type enzyme, one thiol group was derivatized.