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Pharmaceutical impurity

Mesalazine EP Impurity R

Mesalazine EP Impurity R is listed in the pharmaceutical impurity collection under CAS 85-38-1. Its represented structure has formula C7H5NO5 and a calculated molecular weight of 183.12 g/mol.

2D chemical structure

O O H N + O O - O H

Chemical identity

Catalog name
Mesalazine EP Impurity R
Common name
Mesalazine EP Impurity R
Chemical name
Not available
CAS
85-38-1
SMILES
O=C(O)c1cccc([N+](=O)[O-])c1O
InChI
InChI=1S/C7H5NO5/c9-6-4(7(10)11)2-1-3-5(6)8(12)13/h1-3,9H,(H,10,11)
InChIKey
WWWFHFGUOIQNJC-UHFFFAOYSA-N
Associated API
Mesalazine

Record ID: A3f0c37949074

Computed properties

C7H5NO5 Molecular formula
183.119 g/molMolecular weight
183.0168 DaMonoisotopic exact mass
100.67 ŲTopological polar surface area
0.9986 Calculated LogP (Wildman–Crippen)
41.7205 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

Mol. weight LogP TPSA HBA HBD Rotatable 25 50 75 100

Structural feature counts

0 2 4 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H N O 0 2 4 6 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 weight183.11913.13
Calculated LogP (Wildman–Crippen)0.998625.32
Topological polar surface area100.6772.54
Hydrogen-bond acceptors450.68
Hydrogen-bond donors264.87
Rotatable bonds (strict)224.16

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC7H5NO5dimensionless
Molecular weight183.119g/mol
Monoisotopic exact mass183.0168Da
Topological polar surface area100.67Ų
Calculated LogP (Wildman–Crippen)0.9986dimensionless
Molar refractivity (Wildman–Crippen)41.7205cm³/mol
Hydrogen-bond acceptors4count
Hydrogen-bond donors2count
Rotatable bonds (strict)2count
Heavy atoms13count
Heteroatoms6count
Rings1count
Aromatic rings1count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles0count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles1count
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 area72.1993Ų
Valence electrons68count
Radical electrons0count
Bertz complexity340.8957index
Balaban J3.3454index

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 EP Impurity R

Qualification and safety assessment of Mesalazine EP Impurity R

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

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

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