Pharmaceutical impurity

Lodoxamide Impurity 1

Lodoxamide Impurity 1 is listed in the pharmaceutical impurity collection under CAS 61313-43-7. Its represented structure has formula C7H4N4O4 and a calculated molecular weight of 208.13 g/mol.

2D chemical structure

Chemical identity

Catalog name: Lodoxamide Impurity 1
Common name: Lodoxamide Impurity 1
Chemical name: 4-amino-3,5-dinitrobenzonitrile
CAS: 61313-43-7
SMILES: N#Cc1cc([N+](=O)[O-])c(N)c([N+](=O)[O-])c1
InChI: InChI=1S/C7H4N4O4/c8-3-4-1-5(10(12)13)7(9)6(2-4)11(14)15/h1-2H,9H2
InChIKey: RGRAGCMUYDRBKB-UHFFFAOYSA-N
Associated API: Lodoxamide

Record ID: Aada2b613b654

Computed properties

C7H4N4O4 Molecular formula

208.133 g/molMolecular weight

208.0233 DaMonoisotopic exact mass

136.09 Å²Topological polar surface area

0.9569 Calculated LogP (Wildman–Crippen)

48.8782 cm³/molMolar refractivity (Wildman–Crippen)

6 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	208.133	19.37
Calculated LogP (Wildman–Crippen)	0.9569	24.70
Topological polar surface area	136.09	86.23
Hydrogen-bond acceptors	6	75.83
Hydrogen-bond donors	1	38.08
Rotatable bonds (strict)	2	24.16

Complete molecular descriptors

Property	Calculated value	Unit / type
Molecular formula	C7H4N4O4	dimensionless
Molecular weight	208.133	g/mol
Monoisotopic exact mass	208.0233	Da
Topological polar surface area	136.09	Å²
Calculated LogP (Wildman–Crippen)	0.9569	dimensionless
Molar refractivity (Wildman–Crippen)	48.8782	cm³/mol
Hydrogen-bond acceptors	6	count
Hydrogen-bond donors	1	count
Rotatable bonds (strict)	2	count
Heavy atoms	15	count
Heteroatoms	8	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	82.8348	Å²
Valence electrons	76	count
Radical electrons	0	count
Bertz complexity	455.2489	index
Balaban J	3.5577	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 Lodoxamide Impurity 1

Qualification and safety assessment of Lodoxamide Impurity 1

Explore toxicological qualification of Lodoxamide Impurity 1 and ICH M7 mutagenic impurity assessment of Lodoxamide Impurity 1 for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Lodoxamide Impurity 1 and acceptable intake and limit justification for Lodoxamide Impurity 1. 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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