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Database / Pharmaceutical impurity

Pharmaceutical impurity

Valine

Valine is listed in the pharmaceutical impurity collection under CAS 72-18-4. Its represented structure has formula C5H11NO2 and a calculated molecular weight of 117.15 g/mol.

2D chemical structure

N H 2 O O H ( S )

Chemical identity

Catalog name
Valine
Common name
Valine
Chemical name
Not available
CAS
72-18-4
SMILES
CC(C)[C@H](N)C(=O)O
InChI
InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1
InChIKey
KZSNJWFQEVHDMF-BYPYZUCNSA-N

Record ID: Afd07b52333ae

Computed properties

C5H11NO2 Molecular formula
117.148 g/molMolecular weight
117.079 DaMonoisotopic exact mass
63.32 ŲTopological polar surface area
0.0543 Calculated LogP (Wildman–Crippen)
30.4492 cm³/molMolar refractivity (Wildman–Crippen)
2 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 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C 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 weight117.1481.86
Calculated LogP (Wildman–Crippen)0.054314.58
Topological polar surface area63.3243.62
Hydrogen-bond acceptors215.92
Hydrogen-bond donors264.87
Rotatable bonds (strict)224.16

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC5H11NO2dimensionless
Molecular weight117.148g/mol
Monoisotopic exact mass117.079Da
Topological polar surface area63.32Ų
Calculated LogP (Wildman–Crippen)0.0543dimensionless
Molar refractivity (Wildman–Crippen)30.4492cm³/mol
Hydrogen-bond acceptors2count
Hydrogen-bond donors2count
Rotatable bonds (strict)2count
Heavy atoms8count
Heteroatoms3count
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 stereocenters1count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area48.4947Ų
Valence electrons48count
Radical electrons0count
Bertz complexity90.4295index
Balaban J3.6377index

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 Valine

Qualification and safety assessment of Valine

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

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

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