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Database / Pharmaceutical impurity

Pharmaceutical impurity

Thymol

Thymol is listed in the pharmaceutical impurity collection under CAS 89-68-9. Its represented structure has formula C10H13ClO and a calculated molecular weight of 184.67 g/mol.

2D chemical structure

O H C l

Chemical identity

Catalog name
Thymol
Common name
Thymol
Chemical name
4-chloro-5-methyl-2-propan-2-ylphenol
CAS
89-68-9
SMILES
Cc1cc(O)c(C(C)C)cc1Cl
InChI
InChI=1S/C10H13ClO/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-6,12H,1-3H3
InChIKey
KFZXVMNBUMVKLN-UHFFFAOYSA-N

Record ID: A8a98d0bdf898

Computed properties

C10H13ClO Molecular formula
184.666 g/molMolecular weight
184.0655 DaMonoisotopic exact mass
20.23 ŲTopological polar surface area
3.4774 Calculated LogP (Wildman–Crippen)
51.9428 cm³/molMolar refractivity (Wildman–Crippen)
1 countHydrogen-bond acceptors
1 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 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C Cl H O 0 3 6 9 12 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 weight184.66613.54
Calculated LogP (Wildman–Crippen)3.477470.42
Topological polar surface area20.236.60
Hydrogen-bond acceptors14.43
Hydrogen-bond donors138.08
Rotatable bonds (strict)112.12

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC10H13ClOdimensionless
Molecular weight184.666g/mol
Monoisotopic exact mass184.0655Da
Topological polar surface area20.23Ų
Calculated LogP (Wildman–Crippen)3.4774dimensionless
Molar refractivity (Wildman–Crippen)51.9428cm³/mol
Hydrogen-bond acceptors1count
Hydrogen-bond donors1count
Rotatable bonds (strict)1count
Heavy atoms12count
Heteroatoms2count
Rings1count
Aromatic rings1count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles0count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles1count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.4fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area77.9887Ų
Valence electrons66count
Radical electrons0count
Bertz complexity292.1352index
Balaban J3.2316index

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 Thymol

Qualification and safety assessment of Thymol

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

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

Related Altox services and technical resources

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 Thymol

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