Altox

Database / Pharmaceutical impurity

Pharmaceutical impurity

Diclofenac Impurity 18

Diclofenac Impurity 18 is listed in the pharmaceutical impurity collection under CAS 131023-44-4. Its represented structure has formula C14H10ClNO2 and a calculated molecular weight of 259.69 g/mol.

2D chemical structure

O O H N H C l

Chemical identity

Catalog name
Diclofenac Impurity 18
Common name
Diclofenac Impurity 18
Chemical name
Not available
CAS
131023-44-4
SMILES
O=C(O)Cc1cccc2c1[nH]c1c(Cl)cccc12
InChI
InChI=1S/C14H10ClNO2/c15-11-6-2-5-10-9-4-1-3-8(7-12(17)18)13(9)16-14(10)11/h1-6,16H,7H2,(H,17,18)
InChIKey
NUTYGMIYEFIHFA-UHFFFAOYSA-N
Associated API
Diclofenac

Record ID: Aae6212ada1b7

Computed properties

C14H10ClNO2 Molecular formula
259.692 g/molMolecular weight
259.04 DaMonoisotopic exact mass
53.09 ŲTopological polar surface area
3.6016 Calculated LogP (Wildman–Crippen)
72.1545 cm³/molMolar refractivity (Wildman–Crippen)
1 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

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 Cl H N 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 weight259.69232.57
Calculated LogP (Wildman–Crippen)3.601672.43
Topological polar surface area53.0934.47
Hydrogen-bond acceptors14.43
Hydrogen-bond donors264.87
Rotatable bonds (strict)224.16

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC14H10ClNO2dimensionless
Molecular weight259.692g/mol
Monoisotopic exact mass259.04Da
Topological polar surface area53.09Ų
Calculated LogP (Wildman–Crippen)3.6016dimensionless
Molar refractivity (Wildman–Crippen)72.1545cm³/mol
Hydrogen-bond acceptors1count
Hydrogen-bond donors2count
Rotatable bonds (strict)2count
Heavy atoms18count
Heteroatoms4count
Rings3count
Aromatic rings3count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles1count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles2count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.0714fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area107.9928Ų
Valence electrons90count
Radical electrons0count
Bertz complexity760.9151index
Balaban J2.382index

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 Diclofenac Impurity 18

Qualification and safety assessment of Diclofenac Impurity 18

Explore toxicological qualification of Diclofenac Impurity 18 and ICH M7 mutagenic impurity assessment of Diclofenac Impurity 18 for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Diclofenac Impurity 18 and acceptable intake and limit justification for Diclofenac Impurity 18. 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 Diclofenac Impurity 18

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