Altox

Database / Pharmaceutical impurity

Pharmaceutical impurity

N-(2,6-Dichlorophenyl)-carbonimidic Dichloride

N-(2,6-Dichlorophenyl)-carbonimidic Dichloride is listed in the pharmaceutical impurity collection under CAS 21709-18-2. Its represented structure has formula C7H3Cl4N and a calculated molecular weight of 242.92 g/mol.

2D chemical structure

C l C l N C l C l

Chemical identity

Catalog name
N-(2,6-Dichlorophenyl)-carbonimidic Dichloride
Common name
Not available
Chemical name
N-(2,6-Dichlorophenyl)-carbonimidic Dichloride
CAS
21709-18-2
SMILES
ClC(Cl)=Nc1c(Cl)cccc1Cl
InChI
InChI=1S/C7H3Cl4N/c8-4-2-1-3-5(9)6(4)12-7(10)11/h1-3H
InChIKey
RWYACABMTMOUPG-UHFFFAOYSA-N
Associated API
Clonidine

Record ID: A9a6b589393e9

Computed properties

C7H3Cl4N Molecular formula
242.92 g/molMolecular weight
240.902 DaMonoisotopic exact mass
12.36 ŲTopological polar surface area
4.4585 Calculated LogP (Wildman–Crippen)
55.263 cm³/molMolar refractivity (Wildman–Crippen)
1 countHydrogen-bond acceptors
0 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 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C Cl H N 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 weight242.9228.33
Calculated LogP (Wildman–Crippen)4.458584.15
Topological polar surface area12.363.12
Hydrogen-bond acceptors14.43
Hydrogen-bond donors011.28
Rotatable bonds (strict)112.12

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC7H3Cl4Ndimensionless
Molecular weight242.92g/mol
Monoisotopic exact mass240.902Da
Topological polar surface area12.36Ų
Calculated LogP (Wildman–Crippen)4.4585dimensionless
Molar refractivity (Wildman–Crippen)55.263cm³/mol
Hydrogen-bond acceptors1count
Hydrogen-bond donors0count
Rotatable bonds (strict)1count
Heavy atoms12count
Heteroatoms5count
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 area89.9047Ų
Valence electrons64count
Radical electrons0count
Bertz complexity296.9325index
Balaban J3.2194index

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 N-(2,6-Dichlorophenyl)-carbonimidic Dichloride

Qualification and safety assessment of N-(2,6-Dichlorophenyl)-carbonimidic Dichloride

Explore toxicological qualification of N-(2,6-Dichlorophenyl)-carbonimidic Dichloride and ICH M7 mutagenic impurity assessment of N-(2,6-Dichlorophenyl)-carbonimidic Dichloride for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for N-(2,6-Dichlorophenyl)-carbonimidic Dichloride and acceptable intake and limit justification for N-(2,6-Dichlorophenyl)-carbonimidic Dichloride. 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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