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Pharmaceutical impurity

Carmustine impurity A

Carmustine impurity A is listed in the pharmaceutical impurity collection under CAS 2214-72-4. Its represented structure has formula C5H10Cl2N2O and a calculated molecular weight of 185.05 g/mol.

2D chemical structure

O N H C l N H C l

Chemical identity

Catalog name
Carmustine impurity A
Common name
Carmustine impurity A
Chemical name
1,3-bis(2-chloroethyl)urea
CAS
2214-72-4
SMILES
O=C(NCCCl)NCCCl
InChI
InChI=1S/C5H10Cl2N2O/c6-1-3-8-5(10)9-4-2-7/h1-4H2,(H2,8,9,10)
InChIKey
VBWBRZHAGLZNST-UHFFFAOYSA-N
Associated API
Carmustine

Record ID: A81fdaf4b7aaa

Computed properties

C5H10Cl2N2O Molecular formula
185.054 g/molMolecular weight
184.017 DaMonoisotopic exact mass
41.13 ŲTopological polar surface area
0.7632 Calculated LogP (Wildman–Crippen)
42.8414 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 2 4 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C Cl H N O 0 3 6 9 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 weight185.05413.56
Calculated LogP (Wildman–Crippen)0.763221.98
Topological polar surface area41.1323.12
Hydrogen-bond acceptors14.43
Hydrogen-bond donors264.87
Rotatable bonds (strict)449.39

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC5H10Cl2N2Odimensionless
Molecular weight185.054g/mol
Monoisotopic exact mass184.017Da
Topological polar surface area41.13Ų
Calculated LogP (Wildman–Crippen)0.7632dimensionless
Molar refractivity (Wildman–Crippen)42.8414cm³/mol
Hydrogen-bond acceptors1count
Hydrogen-bond donors2count
Rotatable bonds (strict)4count
Heavy atoms10count
Heteroatoms5count
Rings0count
Aromatic rings0count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles0count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles0count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.8fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area70.0668Ų
Valence electrons60count
Radical electrons0count
Bertz complexity89.6487index
Balaban J3.0863index

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 Carmustine impurity A

Qualification and safety assessment of Carmustine impurity A

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

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

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