Gentisic acid

Gentisic acid
Compound Structure:
Synonyms: 2,5-DIHYDROXYBENZOIC ACID ;gentisic acid;490-79-9 ;Hydroquinonecarboxylic acid; Benzoic acid, 2,5-dihydroxy-
Compound ID: NMPC-1071
PubChem ID:

3469
Molecular Formula: C7H6O4
Canonical SMILES: C1=CC(=C(C=C1O)C(=O)O)O
InChIKey: WXTMDXOMEHJXQO-UHFFFAOYSA-N
About the compound:

2,5-dihydroxybenzoic acid is a dihydroxybenzoic acid having the two hydroxy groups at the 2- and 5-positions. It has a role as a MALDI matrix material, an EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor, a human metabolite, a fungal metabolite and a mouse metabolite. It is functionally related to a benzoic acid. It is a conjugate acid of a 2,5-dihydroxybenzoate.

GHS Hazard Statements

• H302 (94.12%): Harmful if swallowed [Warning Acute toxicity, oral]

• H315 (98.04%): Causes skin irritation [Warning Skin corrosion/irritation]

• H319 (98.04%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

• H335 (98.04%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Properties:

Chemical and Physical Properties

Property Name

Property Value

Molecular Weight

154.12 g/mol

XLogP3

1.6

Hydrogen Bond Donor Count

3

Hydrogen Bond Acceptor Count

4

Rotatable Bond Count

1

Exact Mass

154.02660867 g/mol

Monoisotopic Mass

154.02660867 g/mol

Topological Polar Surface Area

77.8Ų

Heavy Atom Count

11

Formal Charge

0

Complexity

157

Isotope Atom Count

0

Defined Atom Stereocenter Count

0

Undefined Atom Stereocenter Count

0

Defined Bond Stereocenter Count

0

Undefined Bond Stereocenter Count

0

Covalently-Bonded Unit Count

1

Compound Is Canonicalized

Yes

Physical Description

Solid

Melting Point

199.5 °C

Solubility 

5.0 mg/mL at 5 °C

Vapor Pressure

0.0000021 [mmHg]

Source: PubChem                       

            
Source Species: Sclerocarya birrea spp caffra
Test10
Test11
Luffa cylindrica
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