Pharmaceutical impurity

Proparacaine Impurity 10

Proparacaine Impurity 10 is listed in the pharmaceutical impurity collection under CAS 96-99-1. Its represented structure has formula C7H4ClNO4 and a calculated molecular weight of 201.56 g/mol.

2D chemical structure

Chemical identity

Catalog name: Proparacaine Impurity 10
Common name: Proparacaine Impurity 10
Chemical name: 4-chloro-3-nitrobenzoic acid
CAS: 96-99-1
SMILES: O=C(O)c1ccc(Cl)c([N+](=O)[O-])c1
InChI: InChI=1S/C7H4ClNO4/c8-5-2-1-4(7(10)11)3-6(5)9(12)13/h1-3H,(H,10,11)
InChIKey: DFXQXFGFOLXAPO-UHFFFAOYSA-N
Associated API: Proparacaine

Record ID: A78160d8bd0af

Computed properties

C7H4ClNO4 Molecular formula

201.565 g/molMolecular weight

200.9829 DaMonoisotopic exact mass

80.44 Å²Topological polar surface area

1.9464 Calculated LogP (Wildman–Crippen)

45.0657 cm³/molMolar refractivity (Wildman–Crippen)

3 countHydrogen-bond acceptors

1 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	201.565	17.86
Calculated LogP (Wildman–Crippen)	1.9464	41.62
Topological polar surface area	80.44	58.14
Hydrogen-bond acceptors	3	33.13
Hydrogen-bond donors	1	38.08
Rotatable bonds (strict)	2	24.16

Complete molecular descriptors

Property	Calculated value	Unit / type
Molecular formula	C7H4ClNO4	dimensionless
Molecular weight	201.565	g/mol
Monoisotopic exact mass	200.9829	Da
Topological polar surface area	80.44	Å²
Calculated LogP (Wildman–Crippen)	1.9464	dimensionless
Molar refractivity (Wildman–Crippen)	45.0657	cm³/mol
Hydrogen-bond acceptors	3	count
Hydrogen-bond donors	1	count
Rotatable bonds (strict)	2	count
Heavy atoms	13	count
Heteroatoms	6	count
Rings	1	count
Aromatic rings	1	count
Aliphatic rings	0	count
Saturated rings	0	count
Aromatic heterocycles	0	count
Aliphatic heterocycles	0	count
Saturated heterocycles	0	count
Aromatic carbocycles	1	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	77.7083	Å²
Valence electrons	68	count
Radical electrons	0	count
Bertz complexity	376.7553	index
Balaban J	3.2671	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 Proparacaine Impurity 10

Qualification and safety assessment of Proparacaine Impurity 10

Explore toxicological qualification of Proparacaine Impurity 10 and ICH M7 mutagenic impurity assessment of Proparacaine Impurity 10 for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Proparacaine Impurity 10 and acceptable intake and limit justification for Proparacaine Impurity 10. 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.

Discuss an assessment for Proparacaine Impurity 10

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