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Pharmaceutical impurity

Guaiacol Impurity A

Guaiacol Impurity A is listed in the pharmaceutical impurity collection under CAS 120-80-9. Its represented structure has formula C6H6O2 and a calculated molecular weight of 110.11 g/mol.

2D chemical structure

H O H O

Chemical identity

Catalog name
Guaiacol Impurity A
Common name
Guaiacol Impurity A
Chemical name
Benzene-1,2-diol (Pyrocatechol)
CAS
120-80-9
SMILES
Oc1ccccc1O
InChI
InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H
InChIKey
YCIMNLLNPGFGHC-UHFFFAOYSA-N
Associated API
guaiacol | Guaiacol

Record ID: Aaec3f3b327d5

Computed properties

C6H6O2 Molecular formula
110.112 g/molMolecular weight
110.0368 DaMonoisotopic exact mass
40.46 ŲTopological polar surface area
1.0978 Calculated LogP (Wildman–Crippen)
29.7716 cm³/molMolar refractivity (Wildman–Crippen)
2 countHydrogen-bond acceptors
2 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 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 weight110.1121.30
Calculated LogP (Wildman–Crippen)1.097826.81
Topological polar surface area40.4622.14
Hydrogen-bond acceptors215.92
Hydrogen-bond donors264.87
Rotatable bonds (strict)03.45

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC6H6O2dimensionless
Molecular weight110.112g/mol
Monoisotopic exact mass110.0368Da
Topological polar surface area40.46Ų
Calculated LogP (Wildman–Crippen)1.0978dimensionless
Molar refractivity (Wildman–Crippen)29.7716cm³/mol
Hydrogen-bond acceptors2count
Hydrogen-bond donors2count
Rotatable bonds (strict)0count
Heavy atoms8count
Heteroatoms2count
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 area47.0199Ų
Valence electrons42count
Radical electrons0count
Bertz complexity162.6383index
Balaban J3.1349index

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 Guaiacol Impurity A

Qualification and safety assessment of Guaiacol Impurity A

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

Where data gaps need to be addressed, resources include read-across assessment for Guaiacol Impurity A and acceptable intake and limit justification for Guaiacol Impurity A. 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 Guaiacol Impurity A

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