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Pharmaceutical impurity

Methyl 4-Methoxybenzoate

Methyl 4-Methoxybenzoate is listed in the pharmaceutical impurity collection under CAS 121-98-2. Its represented structure has formula C9H10O3 and a calculated molecular weight of 166.18 g/mol.

2D chemical structure

O O O

Chemical identity

Catalog name
Methyl 4-Methoxybenzoate
Common name
Not available
Chemical name
Methyl 4-Methoxybenzoate
CAS
121-98-2
SMILES
COC(=O)c1ccc(OC)cc1
InChI
InChI=1S/C9H10O3/c1-11-8-5-3-7(4-6-8)9(10)12-2/h3-6H,1-2H3
InChIKey
DDIZAANNODHTRB-UHFFFAOYSA-N

Record ID: A0db77766335c

Computed properties

C9H10O3 Molecular formula
166.176 g/molMolecular weight
166.063 DaMonoisotopic exact mass
35.53 ŲTopological polar surface area
1.4818 Calculated LogP (Wildman–Crippen)
44.3335 cm³/molMolar refractivity (Wildman–Crippen)
3 countHydrogen-bond acceptors
0 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 3 6 9 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 weight166.1769.21
Calculated LogP (Wildman–Crippen)1.481833.14
Topological polar surface area35.5317.27
Hydrogen-bond acceptors333.13
Hydrogen-bond donors011.28
Rotatable bonds (strict)224.16

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC9H10O3dimensionless
Molecular weight166.176g/mol
Monoisotopic exact mass166.063Da
Topological polar surface area35.53Ų
Calculated LogP (Wildman–Crippen)1.4818dimensionless
Molar refractivity (Wildman–Crippen)44.3335cm³/mol
Hydrogen-bond acceptors3count
Hydrogen-bond donors0count
Rotatable bonds (strict)2count
Heavy atoms12count
Heteroatoms3count
Rings1count
Aromatic rings1count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles0count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles1count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.2222fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area70.9148Ų
Valence electrons64count
Radical electrons0count
Bertz complexity263.6071index
Balaban J2.8435index

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 Methyl 4-Methoxybenzoate

Qualification and safety assessment of Methyl 4-Methoxybenzoate

Explore toxicological qualification of Methyl 4-Methoxybenzoate and ICH M7 mutagenic impurity assessment of Methyl 4-Methoxybenzoate for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Methyl 4-Methoxybenzoate and acceptable intake and limit justification for Methyl 4-Methoxybenzoate. 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 Methyl 4-Methoxybenzoate

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