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Database / Pharmaceutical impurity

Pharmaceutical impurity

4-Chlorobenzophenone

4-Chlorobenzophenone is listed in the pharmaceutical impurity collection under CAS 134-85-0. Its represented structure has formula C13H9ClO and a calculated molecular weight of 216.67 g/mol.

2D chemical structure

O C l

Chemical identity

Catalog name
4-Chlorobenzophenone
Common name
4-Chlorobenzophenone
Chemical name
Not available
CAS
134-85-0
SMILES
O=C(c1ccccc1)c1ccc(Cl)cc1
InChI
InChI=1S/C13H9ClO/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9H
InChIKey
UGVRJVHOJNYEHR-UHFFFAOYSA-N
Associated API
cetirizine

Record ID: A5ad116f98ff5

Computed properties

C13H9ClO Molecular formula
216.667 g/molMolecular weight
216.0342 DaMonoisotopic exact mass
17.07 ŲTopological polar surface area
3.571 Calculated LogP (Wildman–Crippen)
61.3265 cm³/molMolar refractivity (Wildman–Crippen)
1 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 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C Cl 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 weight216.66721.59
Calculated LogP (Wildman–Crippen)3.57171.94
Topological polar surface area17.074.96
Hydrogen-bond acceptors14.43
Hydrogen-bond donors011.28
Rotatable bonds (strict)224.16

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC13H9ClOdimensionless
Molecular weight216.667g/mol
Monoisotopic exact mass216.0342Da
Topological polar surface area17.07Ų
Calculated LogP (Wildman–Crippen)3.571dimensionless
Molar refractivity (Wildman–Crippen)61.3265cm³/mol
Hydrogen-bond acceptors1count
Hydrogen-bond donors0count
Rotatable bonds (strict)2count
Heavy atoms15count
Heteroatoms2count
Rings2count
Aromatic rings2count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles0count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles2count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area93.3182Ų
Valence electrons74count
Radical electrons0count
Bertz complexity459.6544index
Balaban J2.3311index

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 4-Chlorobenzophenone

Qualification and safety assessment of 4-Chlorobenzophenone

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

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

Explore Altox services and software through the Altox Pharma-Hub.