Pharmaceutical impurity

Mesalazine Impurity 04

Mesalazine Impurity 04 is listed in the pharmaceutical impurity collection under CAS 40038-46-8. Its represented structure has formula C13H10N2O3 and a calculated molecular weight of 242.23 g/mol.

2D chemical structure

Chemical identity

Catalog name: Mesalazine Impurity 04
Common name: Mesalazine Impurity 04
Chemical name: 2-hydroxy-4-phenyldiazenylbenzoic acid
CAS: 40038-46-8
SMILES: O=C(O)c1ccc(N=Nc2ccccc2)cc1O
InChI: InChI=1S/C13H10N2O3/c16-12-8-10(6-7-11(12)13(17)18)15-14-9-4-2-1-3-5-9/h1-8,16H,(H,17,18)
InChIKey: NINQFSZAJHGKHE-UHFFFAOYSA-N
Associated API: Mesalazine

Record ID: A4daba405c01a

Computed properties

C13H10N2O3 Molecular formula

242.234 g/molMolecular weight

242.0691 DaMonoisotopic exact mass

82.25 Å²Topological polar surface area

3.5058 Calculated LogP (Wildman–Crippen)

65.6841 cm³/molMolar refractivity (Wildman–Crippen)

4 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	242.234	28.03
Calculated LogP (Wildman–Crippen)	3.5058	70.84
Topological polar surface area	82.25	59.78
Hydrogen-bond acceptors	4	50.68
Hydrogen-bond donors	2	64.87
Rotatable bonds (strict)	3	37.08

Complete molecular descriptors

Property	Calculated value	Unit / type
Molecular formula	C13H10N2O3	dimensionless
Molecular weight	242.234	g/mol
Monoisotopic exact mass	242.0691	Da
Topological polar surface area	82.25	Å²
Calculated LogP (Wildman–Crippen)	3.5058	dimensionless
Molar refractivity (Wildman–Crippen)	65.6841	cm³/mol
Hydrogen-bond acceptors	4	count
Hydrogen-bond donors	2	count
Rotatable bonds (strict)	3	count
Heavy atoms	18	count
Heteroatoms	5	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	103.0502	Å²
Valence electrons	90	count
Radical electrons	0	count
Bertz complexity	594.4403	index
Balaban J	2.232	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 Mesalazine Impurity 04

Qualification and safety assessment of Mesalazine Impurity 04

Explore toxicological qualification of Mesalazine Impurity 04 and ICH M7 mutagenic impurity assessment of Mesalazine Impurity 04 for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Mesalazine Impurity 04 and acceptable intake and limit justification for Mesalazine Impurity 04. 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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