2,4,6-Trihydroxybenzoic acid
Basic information
- CAS
83-30-7- Standard SMILES
O=C(O)c1c(O)cc(O)cc1O- InChIKey
IBHWREHFNDMRPR-UHFFFAOYSA-N- Molecular formula
- C7H6O5
- Average molar mass
- 170.12 g/mol
- Monoisotopic mass
- 170.02152329
Overview
2,4,6-trihydroxybenzoic acid is a trihydroxybenzoic acid that is benzoic acid substituted by hydroxy groups at positions 2, 4 and 6. It has a role as a fungal metabolite. It is a monocarboxylic acid and a trihydroxybenzoic acid.
Names & identifiers
- Preferred name
- 2,4,6-Trihydroxybenzoic acid
- IUPAC
- 2,4,6-trihydroxybenzoic acid
- English name
- 2,4,6-Trihydroxybenzoic acid
- Molecular formula
- C7H6O5
- Molecular weight
- 170.12
Names & synonyms
2,4,6-Trihydroxybenzoic acid83-30-7Phloroglucinic acidBenzoic acid, 2,4,6-trihydroxy-Phloroglucinolcarboxylic acid2,4,6-Trihydroxybenzene carboxylic acid3NC0UQ5EMRNSC-36720DTXSID1058890RefChem:442925DTXCID2048329201-467-5
Show more names
phloroglucinicacidRARECHEM AL BE 0039Trihydroxybenzoic aciCaprylic Acid Impurity 352,4,6-trihydroxy-benzoicaci
Phloroglucinol carboxylic acidPhloroglucincarboxylic acidMFCD000024532,4,6-Trichydroxybenzoic acidPhloroglucinol Impurity S2,6-Trihydroxybenzoic acidWLN: QVR BQ DQ FQ4-10-00-01987 (Beilstein Handbook Reference)
Database identifiers
- CAS
83-30-7- PubChem CID
- 66520
- DTXSID
DTXSID1058890- ChEMBL
CHEMBL3747578- ChEBI
CHEBI:165217- UNII
- 3NC0UQ5EMR
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 98 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 169
Experimental & physicochemical properties
Endocrine DisruptorsPotential endocrine disrupting compound
Melting Point207 - 210 °C
Physical DescriptionSolid
Physicochemical properties
- Melting point
- 210 °C · ~210 °C (dec.)
- Boiling point
- 259.73 °C · 259.73°C (rough estimate)
- Density
- 1.4663 · 1.4663 (rough estimate)
- refractive index
- 1.73 · 1.7300 (estimate)
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2-8°C
- solubility
- DMSO (Slightly), Methanol (Slightly)
- form
- Solid
- pka
- 1.68 · 1.68(at 25℃)
- color
- White to Light Beige
- Stability
- Hygroscopic
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- DH8910000
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 22-24/25-26-37/39
- Hazard statements
- H315-H335-H319
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Uses & manufacturing
General Manufacturing InformationBenzoic acid, 2,4,6-trihydroxy-: ACTIVE
Applications
Uses2,4,6-Trihydroxybenzoic Acid is a metabolite of Naringin (N378980), a major flavonoid found in grapefruit juice and was shown to exhibit properties as an antioxidant, lipid lowering and anticancer activities.
Upstream & downstream products
Downstream products
Additional notes
DefinitionChEBI: 2,4,6-Trihydroxybenzoic acid is a hydroxybenzoic acid.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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