Pharmaceutical impurity

Diclofenac Impurity 19

Diclofenac Impurity 19 is listed in the pharmaceutical impurity collection under CAS 66156-75-0. Its represented structure has formula C14H9Cl2NO3 and a calculated molecular weight of 310.14 g/mol.

2D chemical structure

Chemical identity

Catalog name: Diclofenac Impurity 19
Common name: Diclofenac Impurity 19
Chemical name: 2-[2-(2,6-dichloroanilino)phenyl]-2-oxoacetic acid
CAS: 66156-75-0
SMILES: O=C(O)C(=O)c1ccccc1Nc1c(Cl)cccc1Cl
InChI: InChI=1S/C14H9Cl2NO3/c15-9-5-3-6-10(16)12(9)17-11-7-2-1-4-8(11)13(18)14(19)20/h1-7,17H,(H,19,20)
InChIKey: PQSLNUKSAGBMGF-UHFFFAOYSA-N
Associated API: Diclofenac

Record ID: Ac115ce9e7021

Computed properties

C14H9Cl2NO3 Molecular formula

310.136 g/molMolecular weight

308.9959 DaMonoisotopic exact mass

66.4 Å²Topological polar surface area

4.0043 Calculated LogP (Wildman–Crippen)

78.153 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	310.136	47.03
Calculated LogP (Wildman–Crippen)	4.0043	78.51
Topological polar surface area	66.4	46.51
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	C14H9Cl2NO3	dimensionless
Molecular weight	310.136	g/mol
Monoisotopic exact mass	308.9959	Da
Topological polar surface area	66.4	Å²
Calculated LogP (Wildman–Crippen)	4.0043	dimensionless
Molar refractivity (Wildman–Crippen)	78.153	cm³/mol
Hydrogen-bond acceptors	3	count
Hydrogen-bond donors	2	count
Rotatable bonds (strict)	4	count
Heavy atoms	20	count
Heteroatoms	6	count
Rings	2	count
Aromatic rings	2	count
Aliphatic rings	0	count
Saturated rings	0	count
Aromatic heterocycles	0	count
Aliphatic heterocycles	0	count
Saturated heterocycles	0	count
Aromatic carbocycles	2	count
Aliphatic carbocycles	0	count
Fraction of sp³ carbon atoms	0	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	124.4921	Å²
Valence electrons	102	count
Radical electrons	0	count
Bertz complexity	665.6193	index
Balaban J	2.4465	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 Diclofenac Impurity 19

Qualification and safety assessment of Diclofenac Impurity 19

Explore toxicological qualification of Diclofenac Impurity 19 and ICH M7 mutagenic impurity assessment of Diclofenac Impurity 19 for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Diclofenac Impurity 19 and acceptable intake and limit justification for Diclofenac Impurity 19. 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.

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