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Pharmaceutical impurity

Chlorhexidine Impurity2

Chlorhexidine Impurity2 is listed in the pharmaceutical impurity collection under CAS 1308292-89-8. Its represented structure has formula C16H26ClN9O and a calculated molecular weight of 395.90 g/mol.

2D chemical structure

N H N H N H H N N H N H 2 O N H N H N H C l

Chemical identity

Catalog name
Chlorhexidine Impurity2
Common name
Chlorhexidine Impurity2
Chemical name
[N-[6-[[N-[N-(4-chlorophenyl)carbamimidoyl]carbamimidoyl]amino]hexyl]carbamimidoyl]urea
CAS
1308292-89-8
SMILES
N=C(NCCCCCCNC(=N)NC(N)=O)NC(=N)Nc1ccc(Cl)cc1
InChI
InChI=1S/C16H26ClN9O/c17-11-5-7-12(8-6-11)24-15(20)25-13(18)22-9-3-1-2-4-10-23-14(19)26-16(21)27/h5-8H,1-4,9-10H2,(H5,18,20,22,24,25)(H5,19,21,23,26,27)
InChIKey
LATUPHDTTULFOL-UHFFFAOYSA-N
Associated API
Chlorhexidine

Record ID: Adc0deeec0dc5

Computed properties

C16H26ClN9O Molecular formula
395.899 g/molMolecular weight
395.1949 DaMonoisotopic exact mass
174.79 ŲTopological polar surface area
1.5537 Calculated LogP (Wildman–Crippen)
108.583 cm³/molMolar refractivity (Wildman–Crippen)
4 countHydrogen-bond acceptors
9 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 3 6 9 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C Cl H N O 0 6 12 18 24 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 weight395.89968.62
Calculated LogP (Wildman–Crippen)1.553734.46
Topological polar surface area174.7992.75
Hydrogen-bond acceptors450.68
Hydrogen-bond donors998.56
Rotatable bonds (strict)882.26

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC16H26ClN9Odimensionless
Molecular weight395.899g/mol
Monoisotopic exact mass395.1949Da
Topological polar surface area174.79Ų
Calculated LogP (Wildman–Crippen)1.5537dimensionless
Molar refractivity (Wildman–Crippen)108.583cm³/mol
Hydrogen-bond acceptors4count
Hydrogen-bond donors9count
Rotatable bonds (strict)8count
Heavy atoms27count
Heteroatoms11count
Rings1count
Aromatic rings1count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles0count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles1count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.375fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area162.6909Ų
Valence electrons148count
Radical electrons0count
Bertz complexity647.796index
Balaban J2.0182index

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 Chlorhexidine Impurity2

Qualification and safety assessment of Chlorhexidine Impurity2

Explore toxicological qualification of Chlorhexidine Impurity2 and ICH M7 mutagenic impurity assessment of Chlorhexidine Impurity2 for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Chlorhexidine Impurity2 and acceptable intake and limit justification for Chlorhexidine Impurity2. 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 Chlorhexidine Impurity2

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