Pharmaceutical impurity

Sodium Sorbate

Sodium Sorbate is listed in the pharmaceutical impurity collection under CAS 7757-81-5. Its represented structure has formula C6H7NaO2 and a calculated molecular weight of 134.11 g/mol.

2D chemical structure

Chemical identity

Catalog name: Sodium Sorbate
Common name: Sodium Sorbate
Chemical name: sodium (2E,4E)-hexa-2,4-dienoate
CAS: 7757-81-5
SMILES: C/C=C/C=C/C(=O)[O-].[Na+]
InChI: InChI=1S/C6H8O2.Na/c1-2-3-4-5-6(7)8;/h2-5H,1H3,(H,7,8);/q;+1/p-1/b3-2+,5-4+;
InChIKey: LROWVYNUWKVTCU-STWYSWDKSA-M

Record ID: Ad44a82525a1f

Computed properties

C6H7NaO2 Molecular formula

134.11 g/molMolecular weight

134.0344 DaMonoisotopic exact mass

40.13 Å²Topological polar surface area

-3.1274 Calculated LogP (Wildman–Crippen)

28.961 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

Structural feature counts

Element composition

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

Descriptor	Value	Percentile
Molecular weight	134.11	3.54
Calculated LogP (Wildman–Crippen)	-3.1274	2.48
Topological polar surface area	40.13	21.79
Hydrogen-bond acceptors	2	15.92
Hydrogen-bond donors	0	11.28
Rotatable bonds (strict)	2	24.16

Complete molecular descriptors

Property	Calculated value	Unit / type
Molecular formula	C6H7NaO2	dimensionless
Molecular weight	134.11	g/mol
Monoisotopic exact mass	134.0344	Da
Topological polar surface area	40.13	Å²
Calculated LogP (Wildman–Crippen)	-3.1274	dimensionless
Molar refractivity (Wildman–Crippen)	28.961	cm³/mol
Hydrogen-bond acceptors	2	count
Hydrogen-bond donors	0	count
Rotatable bonds (strict)	2	count
Heavy atoms	9	count
Heteroatoms	3	count
Rings	0	count
Aromatic rings	0	count
Aliphatic rings	0	count
Saturated rings	0	count
Aromatic heterocycles	0	count
Aliphatic heterocycles	0	count
Saturated heterocycles	0	count
Aromatic carbocycles	0	count
Aliphatic carbocycles	0	count
Fraction of sp³ carbon atoms	0.1667	fraction
Formal charge	0	e
Disconnected components	2	count
Isotopically specified atoms	0	count
Potential atom stereocenters	0	count
Unspecified atom stereocenters	0	count
Spiro atoms	0	count
Bridgehead atoms	0	count
Labute approximate surface area	76.5539	Å²
Valence electrons	44	count
Radical electrons	0	count
Bertz complexity	127.0196	index
Balaban J	0	index

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 Sodium Sorbate

Qualification and safety assessment of Sodium Sorbate

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

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

Discuss an assessment for Sodium Sorbate

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