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Database / Pharmaceutical impurity

Pharmaceutical impurity

Propanol

Propanol is listed in the pharmaceutical impurity collection. Its represented structure has formula C3H8O and a calculated molecular weight of 60.10 g/mol.

2D chemical structure

O H

Chemical identity

Catalog name
Propanol
Common name
Propanol
Chemical name
propan-1-ol
CAS
Not available
SMILES
CCCO
InChI
InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3
InChIKey
BDERNNFJNOPAEC-UHFFFAOYSA-N

Record ID: A56351e28d0ab

Computed properties

C3H8O Molecular formula
60.096 g/molMolecular weight
60.0575 DaMonoisotopic exact mass
20.23 ŲTopological polar surface area
0.3887 Calculated LogP (Wildman–Crippen)
17.3768 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 H O 0 2 4 6 8 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 weight60.0960.08
Calculated LogP (Wildman–Crippen)0.388717.57
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 formulaC3H8Odimensionless
Molecular weight60.096g/mol
Monoisotopic exact mass60.0575Da
Topological polar surface area20.23Ų
Calculated LogP (Wildman–Crippen)0.3887dimensionless
Molar refractivity (Wildman–Crippen)17.3768cm³/mol
Hydrogen-bond acceptors1count
Hydrogen-bond donors1count
Rotatable bonds (strict)1count
Heavy atoms4count
Heteroatoms1count
Rings0count
Aromatic rings0count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles0count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles0count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms1fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area26.2634Ų
Valence electrons26count
Radical electrons0count
Bertz complexity5.2451index
Balaban J1.9747index

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 Propanol

Qualification and safety assessment of Propanol

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

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

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