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Pharmaceutical impurity

Pramoxine Impurity 5

Pramoxine Impurity 5 is listed in the pharmaceutical impurity collection under CAS 57616-74-7. Its represented structure has formula C7H15Cl2NO and a calculated molecular weight of 200.11 g/mol.

2D chemical structure

H C l C l N O

Chemical identity

Catalog name
Pramoxine Impurity 5
Common name
Pramoxine Impurity 5
Chemical name
4-(3-chloropropyl)morpholine;hydrochloride
CAS
57616-74-7
SMILES
Cl.ClCCCN1CCOCC1
InChI
InChI=1S/C7H14ClNO.ClH/c8-2-1-3-9-4-6-10-7-5-9;/h1-7H2;1H
InChIKey
PQECODMSWJOUAT-UHFFFAOYSA-N
Associated API
Pramoxine

Record ID: A3002e772ef65

Computed properties

C7H15Cl2NO Molecular formula
200.109 g/molMolecular weight
199.0531 DaMonoisotopic exact mass
12.47 ŲTopological polar surface area
1.3693 Calculated LogP (Wildman–Crippen)
49.844 cm³/molMolar refractivity (Wildman–Crippen)
2 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. 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 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 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 weight200.10917.46
Calculated LogP (Wildman–Crippen)1.369331.29
Topological polar surface area12.473.37
Hydrogen-bond acceptors215.92
Hydrogen-bond donors011.28
Rotatable bonds (strict)337.08

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC7H15Cl2NOdimensionless
Molecular weight200.109g/mol
Monoisotopic exact mass199.0531Da
Topological polar surface area12.47Ų
Calculated LogP (Wildman–Crippen)1.3693dimensionless
Molar refractivity (Wildman–Crippen)49.844cm³/mol
Hydrogen-bond acceptors2count
Hydrogen-bond donors0count
Rotatable bonds (strict)3count
Heavy atoms11count
Heteroatoms4count
Rings1count
Aromatic rings0count
Aliphatic rings1count
Saturated rings1count
Aromatic heterocycles0count
Aliphatic heterocycles1count
Saturated heterocycles1count
Aromatic carbocycles0count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms1fraction
Formal charge0e
Disconnected components2count
Isotopically specified atoms0count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area79.2528Ų
Valence electrons68count
Radical electrons0count
Bertz complexity86.5098index
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 Pramoxine Impurity 5

Qualification and safety assessment of Pramoxine Impurity 5

Explore toxicological qualification of Pramoxine Impurity 5 and ICH M7 mutagenic impurity assessment of Pramoxine Impurity 5 for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Pramoxine Impurity 5 and acceptable intake and limit justification for Pramoxine Impurity 5. 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 Pramoxine Impurity 5

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