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Pharmaceutical impurity

Proguanil Related Compound D

Proguanil Related Compound D is listed in the pharmaceutical impurity collection under CAS 35708-82-8. Its represented structure has formula C8H20ClN5 and a calculated molecular weight of 221.74 g/mol.

2D chemical structure

H N N H N H N H N H H C l

Chemical identity

Catalog name
Proguanil Related Compound D
Common name
Proguanil Related Compound D
Chemical name
Not available
CAS
35708-82-8
SMILES
CC(C)NC(=N)NC(=N)NC(C)C.Cl
InChI
InChI=1S/C8H19N5.ClH/c1-5(2)11-7(9)13-8(10)12-6(3)4;/h5-6H,1-4H3,(H5,9,10,11,12,13);1H
InChIKey
BKFUVMLPDXIDPQ-UHFFFAOYSA-N
Associated API
proguanil | Proguanil

Record ID: A64b437335457

Computed properties

C8H20ClN5 Molecular formula
221.736 g/molMolecular weight
221.1407 DaMonoisotopic exact mass
83.79 ŲTopological polar surface area
0.8633 Calculated LogP (Wildman–Crippen)
62.3805 cm³/molMolar refractivity (Wildman–Crippen)
2 countHydrogen-bond acceptors
5 countHydrogen-bond donors

Descriptors are calculated from the displayed SMILES. Calculated LogP is not a measured partition coefficient or a pH-specific LogD. The SMILES contains 2 disconnected components. Calculations retain all represented components.

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 Cl H N 0 5 10 15 20 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 weight221.73622.95
Calculated LogP (Wildman–Crippen)0.863323.39
Topological polar surface area83.7960.87
Hydrogen-bond acceptors215.92
Hydrogen-bond donors594.13
Rotatable bonds (strict)224.16

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC8H20ClN5dimensionless
Molecular weight221.736g/mol
Monoisotopic exact mass221.1407Da
Topological polar surface area83.79Ų
Calculated LogP (Wildman–Crippen)0.8633dimensionless
Molar refractivity (Wildman–Crippen)62.3805cm³/mol
Hydrogen-bond acceptors2count
Hydrogen-bond donors5count
Rotatable bonds (strict)2count
Heavy atoms14count
Heteroatoms6count
Rings0count
Aromatic rings0count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles0count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles0count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.75fraction
Formal charge0e
Disconnected components2count
Isotopically specified atoms0count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area91.4672Ų
Valence electrons84count
Radical electrons0count
Bertz complexity170.1707index
Balaban J0index

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 Proguanil Related Compound D

Qualification and safety assessment of Proguanil Related Compound D

Explore toxicological qualification of Proguanil Related Compound D and ICH M7 mutagenic impurity assessment of Proguanil Related Compound D for evaluation of this impurity in its pharmaceutical context.

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

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