3,4-O-Dimethylgallic acid

3,4-O-Dimethylgallic acid
Compound Structure:
Synonyms: 3-Hydroxy-4,5-dimethoxybenzoic acid;1916-08-1;3,4-Dimethoxy-5-hydroxybenzoic acid;5-Hydroxyveratric acid;5-Hydroxy-3,4-dimethoxybenzoic acid;3,4-o-dimethylgallic acid;J6FH4N7RMW;CHEMBL85234;CHEBI:88603
Compound ID: NMPC-313
PubChem ID:

74709
Molecular Formula: C9H10O5
Canonical SMILES: COC1=CC(=CC(=C1OC)O)C(=O)O
InChIKey: WFIBQVFJXGQICQ-UHFFFAOYSA-N
About the compound:

GHS Hazard Statements

• H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

• H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

• H335 (100%): 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

198.17 g/mol

XLogP3

1

Hydrogen Bond Donor Count

2

Hydrogen Bond Acceptor Count

5

Rotatable Bond Count

3

Exact Mass

198.05282342 g/mol

Monoisotopic Mass

198.05282342 g/mol

Topological Polar Surface Area

76Ų

Heavy Atom Count

14

Formal Charge

0

Complexity

205

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

Source: PubChem
Source Species: Landolphia owariensis
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