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Database / Pharmaceutical impurity

Pharmaceutical impurity

Desoxochlordiazepoxide

Desoxochlordiazepoxide is listed in the pharmaceutical impurity collection under CAS 4393-72-0. Its represented structure has formula C16H14ClN3 and a calculated molecular weight of 283.76 g/mol.

2D chemical structure

N H N C l N

Chemical identity

Catalog name
Desoxochlordiazepoxide
Common name
Desoxochlordiazepoxide
Chemical name
Not available
CAS
4393-72-0
SMILES
CNC1=Nc2ccc(Cl)cc2C(c2ccccc2)=NC1
InChI
InChI=1S/C16H14ClN3/c1-18-15-10-19-16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)20-15/h2-9H,10H2,1H3,(H,18,20)
InChIKey
FAMNQSVPYUAUAF-UHFFFAOYSA-N

Record ID: Af28edb19a5c3

Computed properties

C16H14ClN3 Molecular formula
283.762 g/molMolecular weight
283.0876 DaMonoisotopic exact mass
36.75 ŲTopological polar surface area
3.4404 Calculated LogP (Wildman–Crippen)
84.5547 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

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

Structural feature counts

0 1 2 3 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C Cl H N 0 4 8 12 16 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 weight283.76239.12
Calculated LogP (Wildman–Crippen)3.440469.83
Topological polar surface area36.7517.99
Hydrogen-bond acceptors333.13
Hydrogen-bond donors138.08
Rotatable bonds (strict)112.12

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC16H14ClN3dimensionless
Molecular weight283.762g/mol
Monoisotopic exact mass283.0876Da
Topological polar surface area36.75Ų
Calculated LogP (Wildman–Crippen)3.4404dimensionless
Molar refractivity (Wildman–Crippen)84.5547cm³/mol
Hydrogen-bond acceptors3count
Hydrogen-bond donors1count
Rotatable bonds (strict)1count
Heavy atoms20count
Heteroatoms4count
Rings3count
Aromatic rings2count
Aliphatic rings1count
Saturated rings0count
Aromatic heterocycles0count
Aliphatic heterocycles1count
Saturated heterocycles0count
Aromatic carbocycles2count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.125fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area122.5862Ų
Valence electrons100count
Radical electrons0count
Bertz complexity690.1231index
Balaban J2.1891index

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 Desoxochlordiazepoxide

Qualification and safety assessment of Desoxochlordiazepoxide

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

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

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