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Database / Pharmaceutical impurity

Pharmaceutical impurity

7-Chlorobenzo[b]thiophene-3-methanol

7-Chlorobenzo[b]thiophene-3-methanol is listed in the pharmaceutical impurity collection under CAS 142181-53-1. Its represented structure has formula C9H7ClOS and a calculated molecular weight of 198.67 g/mol.

2D chemical structure

H O S C l

Chemical identity

Catalog name
7-Chlorobenzo[b]thiophene-3-methanol
Common name
Not available
Chemical name
(7-chloro-1-benzothiophen-3-yl)methanol
CAS
142181-53-1
SMILES
OCc1csc2c(Cl)cccc12
InChI
InChI=1S/C9H7ClOS/c10-8-3-1-2-7-6(4-11)5-12-9(7)8/h1-3,5,11H,4H2
InChIKey
TZFBEHOZYXSGHL-UHFFFAOYSA-N

Record ID: A38a2778472e8

Computed properties

C9H7ClOS Molecular formula
198.674 g/molMolecular weight
197.9906 DaMonoisotopic exact mass
20.23 ŲTopological polar surface area
3.047 Calculated LogP (Wildman–Crippen)
52.7578 cm³/molMolar refractivity (Wildman–Crippen)
2 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 2 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C Cl H O S 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 weight198.67417.23
Calculated LogP (Wildman–Crippen)3.04762.78
Topological polar surface area20.236.60
Hydrogen-bond acceptors215.92
Hydrogen-bond donors138.08
Rotatable bonds (strict)112.12

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC9H7ClOSdimensionless
Molecular weight198.674g/mol
Monoisotopic exact mass197.9906Da
Topological polar surface area20.23Ų
Calculated LogP (Wildman–Crippen)3.047dimensionless
Molar refractivity (Wildman–Crippen)52.7578cm³/mol
Hydrogen-bond acceptors2count
Hydrogen-bond donors1count
Rotatable bonds (strict)1count
Heavy atoms12count
Heteroatoms3count
Rings2count
Aromatic rings2count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles1count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles1count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.1111fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area79.2159Ų
Valence electrons62count
Radical electrons0count
Bertz complexity407.8208index
Balaban J2.7994index

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 7-Chlorobenzo[b]thiophene-3-methanol

Qualification and safety assessment of 7-Chlorobenzo[b]thiophene-3-methanol

Explore toxicological qualification of 7-Chlorobenzo[b]thiophene-3-methanol and ICH M7 mutagenic impurity assessment of 7-Chlorobenzo[b]thiophene-3-methanol for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for 7-Chlorobenzo[b]thiophene-3-methanol and acceptable intake and limit justification for 7-Chlorobenzo[b]thiophene-3-methanol. 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 7-Chlorobenzo[b]thiophene-3-methanol

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