Pharmaceutical impurity

Clopidogrel Impurity 72

Clopidogrel Impurity 72 is listed in the pharmaceutical impurity collection under CAS 131202-62-5. Its represented structure has formula C8H12O2S and a calculated molecular weight of 172.25 g/mol.

2D chemical structure

Chemical identity

Catalog name: Clopidogrel Impurity 72
Common name: Clopidogrel Impurity 72
Chemical name: 2-[5-(2-hydroxyethyl)thiophen-2-yl]ethanol
CAS: 131202-62-5
SMILES: OCCc1ccc(CCO)s1
InChI: InChI=1S/C8H12O2S/c9-5-3-7-1-2-8(11-7)4-6-10/h1-2,9-10H,3-6H2
InChIKey: WPPRARSFPKXSAP-UHFFFAOYSA-N
Associated API: Clopidogrel

Record ID: A1ea2b7571e3b

Computed properties

C8H12O2S Molecular formula

172.249 g/molMolecular weight

172.0558 DaMonoisotopic exact mass

40.46 Å²Topological polar surface area

0.8177 Calculated LogP (Wildman–Crippen)

45.8986 cm³/molMolar refractivity (Wildman–Crippen)

3 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.

Molecular descriptor profile

Descriptor radar

Structural feature counts

Element composition

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

Descriptor	Value	Percentile
Molecular weight	172.249	10.76
Calculated LogP (Wildman–Crippen)	0.8177	22.74
Topological polar surface area	40.46	22.14
Hydrogen-bond acceptors	3	33.13
Hydrogen-bond donors	2	64.87
Rotatable bonds (strict)	4	49.39

Complete molecular descriptors

Property	Calculated value	Unit / type
Molecular formula	C8H12O2S	dimensionless
Molecular weight	172.249	g/mol
Monoisotopic exact mass	172.0558	Da
Topological polar surface area	40.46	Å²
Calculated LogP (Wildman–Crippen)	0.8177	dimensionless
Molar refractivity (Wildman–Crippen)	45.8986	cm³/mol
Hydrogen-bond acceptors	3	count
Hydrogen-bond donors	2	count
Rotatable bonds (strict)	4	count
Heavy atoms	11	count
Heteroatoms	3	count
Rings	1	count
Aromatic rings	1	count
Aliphatic rings	0	count
Saturated rings	0	count
Aromatic heterocycles	1	count
Aliphatic heterocycles	0	count
Saturated heterocycles	0	count
Aromatic carbocycles	0	count
Aliphatic carbocycles	0	count
Fraction of sp³ carbon atoms	0.5	fraction
Formal charge	0	e
Disconnected components	1	count
Isotopically specified atoms	0	count
Potential atom stereocenters	0	count
Unspecified atom stereocenters	0	count
Spiro atoms	0	count
Bridgehead atoms	0	count
Labute approximate surface area	70.12	Å²
Valence electrons	62	count
Radical electrons	0	count
Bertz complexity	187.1119	index
Balaban J	2.5089	index

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 Clopidogrel Impurity 72

Qualification and safety assessment of Clopidogrel Impurity 72

Explore toxicological qualification of Clopidogrel Impurity 72 and ICH M7 mutagenic impurity assessment of Clopidogrel Impurity 72 for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Clopidogrel Impurity 72 and acceptable intake and limit justification for Clopidogrel Impurity 72. 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 Clopidogrel Impurity 72

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