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API & reference standards

Sodium Acetate

Sodium Acetate is listed in the API and reference-standard collection. Its represented structure has formula C2H3NaO2 and a calculated molecular weight of 82.03 g/mol.

2D chemical structure

O O - N a +

Chemical identity

Catalog name
Sodium Acetate
Common name
Sodium Acetate
Chemical name
sodium acetate
CAS
Not available
SMILES
CC(=O)[O-].[Na+]
InChI
InChI=1S/C2H4O2.Na/c1-2(3)4;/h1H3,(H,3,4);/q;+1/p-1
InChIKey
VMHLLURERBWHNL-UHFFFAOYSA-M

Record ID: A4c8ad5f1667a

Computed properties

C2H3NaO2 Molecular formula
82.034 g/molMolecular weight
82.0031 DaMonoisotopic exact mass
40.13 ŲTopological polar surface area
-4.2398 Calculated LogP (Wildman–Crippen)
10.681 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 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H Na O 0 1 2 3 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 weight82.0340.32
Calculated LogP (Wildman–Crippen)-4.23981.52
Topological polar surface area40.1321.79
Hydrogen-bond acceptors215.92
Hydrogen-bond donors011.28
Rotatable bonds (strict)03.45

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC2H3NaO2dimensionless
Molecular weight82.034g/mol
Monoisotopic exact mass82.0031Da
Topological polar surface area40.13Ų
Calculated LogP (Wildman–Crippen)-4.2398dimensionless
Molar refractivity (Wildman–Crippen)10.681cm³/mol
Hydrogen-bond acceptors2count
Hydrogen-bond donors0count
Rotatable bonds (strict)0count
Heavy atoms5count
Heteroatoms3count
Rings0count
Aromatic rings0count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles0count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles0count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.5fraction
Formal charge0e
Disconnected components2count
Isotopically specified atoms0count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area52.4733Ų
Valence electrons24count
Radical electrons0count
Bertz complexity30.6292index
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 Sodium Acetate

PDE, HBEL and impurity assessment for Sodium Acetate

For a substance-specific assessment, request a PDE report for Sodium Acetate or explore HBEL derivation for Sodium Acetate. These services address exposure limits using toxicological evidence and the intended use of the substance.

For pharmaceutical development, explore prediction of degradation products of Sodium Acetate and qualification of impurities related to Sodium Acetate.

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.

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