Altox

Database / Pharmaceutical impurity

Pharmaceutical impurity

Pyrogallol

Pyrogallol is listed in the pharmaceutical impurity collection under CAS 87-66-1. Its represented structure has formula C6H6O3 and a calculated molecular weight of 126.11 g/mol.

2D chemical structure

O H H O O H

Chemical identity

Catalog name
Pyrogallol
Common name
Pyrogallol
Chemical name
benzene-1,2,3-triol
CAS
87-66-1
SMILES
Oc1cccc(O)c1O
InChI
InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H
InChIKey
WQGWDDDVZFFDIG-UHFFFAOYSA-N
Associated API
Phloroglucinol

Record ID: Ad0a8b9a5bee0

Computed properties

C6H6O3 Molecular formula
126.111 g/molMolecular weight
126.0317 DaMonoisotopic exact mass
60.69 ŲTopological polar surface area
0.8034 Calculated LogP (Wildman–Crippen)
31.4364 cm³/molMolar refractivity (Wildman–Crippen)
3 countHydrogen-bond acceptors
3 countHydrogen-bond donors

Descriptors are calculated from the displayed SMILES. Calculated LogP is not a measured partition coefficient or a pH-specific LogD.

Molecular descriptor profile

Descriptor radar

Mol. weight LogP TPSA HBA HBD Rotatable 25 50 75 100

Structural feature counts

0 1 2 3 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H O 0 2 4 6 Number of atoms

Radar scale: 0–100 percentile within 25,771 distinct represented structures in this release, using the midpoint rank for ties. Larger values indicate a higher descriptor rank, not greater safety or toxicity. Element counts include hydrogen and combine isotopes under each element.

Radar values and percentile reference
DescriptorValuePercentile
Molecular weight126.1112.57
Calculated LogP (Wildman–Crippen)0.803422.52
Topological polar surface area60.6941.44
Hydrogen-bond acceptors333.13
Hydrogen-bond donors381.39
Rotatable bonds (strict)03.45

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC6H6O3dimensionless
Molecular weight126.111g/mol
Monoisotopic exact mass126.0317Da
Topological polar surface area60.69Ų
Calculated LogP (Wildman–Crippen)0.8034dimensionless
Molar refractivity (Wildman–Crippen)31.4364cm³/mol
Hydrogen-bond acceptors3count
Hydrogen-bond donors3count
Rotatable bonds (strict)0count
Heavy atoms9count
Heteroatoms3count
Rings1count
Aromatic rings1count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles0count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles1count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area51.8141Ų
Valence electrons48count
Radical electrons0count
Bertz complexity199.293index
Balaban J3.2478index

Ring categories overlap and should not be summed. No toxicity result, PDE, HBEL or acceptable intake is inferred from these descriptors.

Toxicological services and resources for Pyrogallol

Qualification and safety assessment of Pyrogallol

Explore toxicological qualification of Pyrogallol and ICH M7 mutagenic impurity assessment of Pyrogallol for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Pyrogallol and acceptable intake and limit justification for Pyrogallol. The relevant approach depends on the available evidence, exposure and duration of use.

Related Altox services and technical resources

Other catalogue designations with the same represented structure

These are separate catalogue entries; shared structure does not establish interchangeable pharmacopoeial designations.

Identity sources and calculation method

Identifiers originate from the source catalogues and available public identity records. InChI and InChIKey on this page are generated from the displayed SMILES. RDKit validation checks the molecular representation; it does not independently verify every catalogue assignment.

Discuss an assessment for Pyrogallol

Explore Altox services and software through the Altox Pharma-Hub.