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Pharmaceutical impurity

Guaifenesin for peak identification

Guaifenesin for peak identification is listed in the pharmaceutical impurity collection under CAS 93-14-1. Its represented structure has formula C10H14O4 and a calculated molecular weight of 198.22 g/mol.

2D chemical structure

O O O H H O

Chemical identity

Catalog name
Guaifenesin for peak identification
Common name
Guaifenesin for peak identification
Chemical name
3-(2-methoxyphenoxy)propane-1,2-diol
CAS
93-14-1
SMILES
COc1ccccc1OCC(O)CO
InChI
InChI=1S/C10H14O4/c1-13-9-4-2-3-5-10(9)14-7-8(12)6-11/h2-5,8,11-12H,6-7H2,1H3
InChIKey
HSRJKNPTNIJEKV-UHFFFAOYSA-N
Associated API
guaifenesin

Record ID: A20c7554f9cca

Computed properties

C10H14O4 Molecular formula
198.218 g/molMolecular weight
198.0892 DaMonoisotopic exact mass
58.92 ŲTopological polar surface area
0.4272 Calculated LogP (Wildman–Crippen)
51.5816 cm³/molMolar refractivity (Wildman–Crippen)
4 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. 1 potential atom stereocenters have unspecified configuration.

Molecular descriptor profile

Descriptor radar

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

Structural feature counts

0 2 4 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C 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 weight198.21817.13
Calculated LogP (Wildman–Crippen)0.427217.97
Topological polar surface area58.9239.78
Hydrogen-bond acceptors450.68
Hydrogen-bond donors264.87
Rotatable bonds (strict)560.59

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC10H14O4dimensionless
Molecular weight198.218g/mol
Monoisotopic exact mass198.0892Da
Topological polar surface area58.92Ų
Calculated LogP (Wildman–Crippen)0.4272dimensionless
Molar refractivity (Wildman–Crippen)51.5816cm³/mol
Hydrogen-bond acceptors4count
Hydrogen-bond donors2count
Rotatable bonds (strict)5count
Heavy atoms14count
Heteroatoms4count
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 stereocenters1count
Unspecified atom stereocenters1count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area82.7067Ų
Valence electrons78count
Radical electrons0count
Bertz complexity274.5794index
Balaban J2.5695index

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 Guaifenesin for peak identification

Qualification and safety assessment of Guaifenesin for peak identification

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

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

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