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Pharmaceutical impurity

Captopril EP Impurity G

Captopril EP Impurity G is listed in the pharmaceutical impurity collection under CAS 33325-40-5. Its represented structure has formula C6H10O3S and a calculated molecular weight of 162.21 g/mol.

2D chemical structure

O S O O H

Chemical identity

Catalog name
Captopril EP Impurity G
Common name
Captopril EP Impurity G
Chemical name
3-acetylsulfanyl-2-methylpropanoic acid
CAS
33325-40-5
SMILES
CC(=O)SCC(C)C(=O)O
InChI
InChI=1S/C6H10O3S/c1-4(6(8)9)3-10-5(2)7/h4H,3H2,1-2H3,(H,8,9)
InChIKey
VFVHNRJEYQGRGE-UHFFFAOYSA-N
Associated API
Captopril

Record ID: A1670b7ce7b06

Computed properties

C6H10O3S Molecular formula
162.21 g/molMolecular weight
162.0351 DaMonoisotopic exact mass
54.37 ŲTopological polar surface area
0.9868 Calculated LogP (Wildman–Crippen)
39.9388 cm³/molMolar refractivity (Wildman–Crippen)
3 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. 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 1 2 3 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H O S 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 weight162.218.32
Calculated LogP (Wildman–Crippen)0.986825.13
Topological polar surface area54.3735.22
Hydrogen-bond acceptors333.13
Hydrogen-bond donors138.08
Rotatable bonds (strict)337.08

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC6H10O3Sdimensionless
Molecular weight162.21g/mol
Monoisotopic exact mass162.0351Da
Topological polar surface area54.37Ų
Calculated LogP (Wildman–Crippen)0.9868dimensionless
Molar refractivity (Wildman–Crippen)39.9388cm³/mol
Hydrogen-bond acceptors3count
Hydrogen-bond donors1count
Rotatable bonds (strict)3count
Heavy atoms10count
Heteroatoms4count
Rings0count
Aromatic rings0count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles0count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles0count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.6667fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters1count
Unspecified atom stereocenters1count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area63.8043Ų
Valence electrons58count
Radical electrons0count
Bertz complexity143.9284index
Balaban J3.4907index

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 Captopril EP Impurity G

Qualification and safety assessment of Captopril EP Impurity G

Explore toxicological qualification of Captopril EP Impurity G and ICH M7 mutagenic impurity assessment of Captopril EP Impurity G for evaluation of this impurity in its pharmaceutical context.

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

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