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Pharmaceutical impurity

Levocarnitine impurity A

Levocarnitine impurity A is listed in the pharmaceutical impurity collection under CAS 6538-82-5. Its represented structure has formula C7H14ClNO2 and a calculated molecular weight of 179.65 g/mol.

2D chemical structure

N + O O H C l -

Chemical identity

Catalog name
Levocarnitine impurity A
Common name
Levocarnitine impurity A
Chemical name
3-carboxyprop-2-enyl(trimethyl)azanium;chloride
CAS
6538-82-5
SMILES
C[N+](C)(C)CC=CC(=O)O.[Cl-]
InChI
InChI=1S/C7H13NO2.ClH/c1-8(2,3)6-4-5-7(9)10;/h4-5H,6H2,1-3H3;1H
InChIKey
PUKNFWRLBQXPFL-UHFFFAOYSA-N
Associated API
Levocarnitine

Record ID: Afca29f79c64d

Computed properties

C7H14ClNO2 Molecular formula
179.647 g/molMolecular weight
179.0713 DaMonoisotopic exact mass
37.3 ŲTopological polar surface area
-2.6626 Calculated LogP (Wildman–Crippen)
39.6752 cm³/molMolar refractivity (Wildman–Crippen)
1 countHydrogen-bond acceptors
1 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 3 6 9 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 weight179.64712.39
Calculated LogP (Wildman–Crippen)-2.66263.13
Topological polar surface area37.318.83
Hydrogen-bond acceptors14.43
Hydrogen-bond donors138.08
Rotatable bonds (strict)337.08

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC7H14ClNO2dimensionless
Molecular weight179.647g/mol
Monoisotopic exact mass179.0713Da
Topological polar surface area37.3Ų
Calculated LogP (Wildman–Crippen)-2.6626dimensionless
Molar refractivity (Wildman–Crippen)39.6752cm³/mol
Hydrogen-bond acceptors1count
Hydrogen-bond donors1count
Rotatable bonds (strict)3count
Heavy atoms11count
Heteroatoms4count
Rings0count
Aromatic rings0count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles0count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles0count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.5714fraction
Formal charge0e
Disconnected components2count
Isotopically specified atoms0count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area73.318Ų
Valence electrons66count
Radical electrons0count
Bertz complexity149.0098index
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 Levocarnitine impurity A

Qualification and safety assessment of Levocarnitine impurity A

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

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

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