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Pharmaceutical impurity

Lomustine Related Compound B

Lomustine Related Compound B is listed in the pharmaceutical impurity collection under CAS 13908-11-7. Its represented structure has formula C9H17ClN2O and a calculated molecular weight of 204.70 g/mol.

2D chemical structure

O H N C l N H

Chemical identity

Catalog name
Lomustine Related Compound B
Common name
Lomustine Related Compound B
Chemical name
Not available
CAS
13908-11-7
SMILES
OC(=NCCCl)NC1CCCCC1
InChI
InChI=1S/C9H17ClN2O/c10-6-7-11-9(13)12-8-4-2-1-3-5-8/h8H,1-7H2,(H2,11,12,13)
InChIKey
BIOZXMXBLXQEBQ-UHFFFAOYSA-N
Associated API
lomustine | Lomustine

Record ID: A4c7d7d23ef58

Computed properties

C9H17ClN2O Molecular formula
204.701 g/molMolecular weight
204.1029 DaMonoisotopic exact mass
44.62 ŲTopological polar surface area
2.0615 Calculated LogP (Wildman–Crippen)
55.6595 cm³/molMolar refractivity (Wildman–Crippen)
1 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 1 2 3 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C Cl H N O 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 weight204.70118.59
Calculated LogP (Wildman–Crippen)2.061543.76
Topological polar surface area44.6226.49
Hydrogen-bond acceptors14.43
Hydrogen-bond donors264.87
Rotatable bonds (strict)337.08

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC9H17ClN2Odimensionless
Molecular weight204.701g/mol
Monoisotopic exact mass204.1029Da
Topological polar surface area44.62Ų
Calculated LogP (Wildman–Crippen)2.0615dimensionless
Molar refractivity (Wildman–Crippen)55.6595cm³/mol
Hydrogen-bond acceptors1count
Hydrogen-bond donors2count
Rotatable bonds (strict)3count
Heavy atoms13count
Heteroatoms4count
Rings1count
Aromatic rings0count
Aliphatic rings1count
Saturated rings1count
Aromatic heterocycles0count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles0count
Aliphatic carbocycles1count
Fraction of sp³ carbon atoms0.8889fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area84.1956Ų
Valence electrons76count
Radical electrons0count
Bertz complexity166.9976index
Balaban J2.2104index

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 Lomustine Related Compound B

Qualification and safety assessment of Lomustine Related Compound B

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

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