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Database / Pharmaceutical impurity

Pharmaceutical impurity

Ethacridine

Ethacridine is listed in the pharmaceutical impurity collection under CAS 442-16-0. Its represented structure has formula C15H15N3O and a calculated molecular weight of 253.31 g/mol.

2D chemical structure

O N N H 2 N H 2

Chemical identity

Catalog name
Ethacridine
Common name
Ethacridine
Chemical name
7-ethoxyacridine-3,9-diamine
CAS
442-16-0
SMILES
CCOc1ccc2nc3cc(N)ccc3c(N)c2c1
InChI
InChI=1S/C15H15N3O/c1-2-19-10-4-6-13-12(8-10)15(17)11-5-3-9(16)7-14(11)18-13/h3-8H,2,16H2,1H3,(H2,17,18)
InChIKey
CIKWKGFPFXJVGW-UHFFFAOYSA-N

Record ID: A51e24fb0c03e

Computed properties

C15H15N3O Molecular formula
253.305 g/molMolecular weight
253.1215 DaMonoisotopic exact mass
74.16 ŲTopological polar surface area
2.9511 Calculated LogP (Wildman–Crippen)
79.2428 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 4 8 12 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 weight253.30530.89
Calculated LogP (Wildman–Crippen)2.951160.88
Topological polar surface area74.1653.01
Hydrogen-bond acceptors450.68
Hydrogen-bond donors264.87
Rotatable bonds (strict)224.16

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC15H15N3Odimensionless
Molecular weight253.305g/mol
Monoisotopic exact mass253.1215Da
Topological polar surface area74.16Ų
Calculated LogP (Wildman–Crippen)2.9511dimensionless
Molar refractivity (Wildman–Crippen)79.2428cm³/mol
Hydrogen-bond acceptors4count
Hydrogen-bond donors2count
Rotatable bonds (strict)2count
Heavy atoms19count
Heteroatoms4count
Rings3count
Aromatic rings3count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles1count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles2count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.1333fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area110.5376Ų
Valence electrons96count
Radical electrons0count
Bertz complexity768.0192index
Balaban J2.3323index

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 Ethacridine

Qualification and safety assessment of Ethacridine

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

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

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