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API & reference standards

Erythritol

Erythritol is listed in the API and reference-standard collection under CAS 149-32-6. Its represented structure has formula C4H10O4 and a calculated molecular weight of 122.12 g/mol.

2D chemical structure

O H O H O H H O ( R ) ( S )

Chemical identity

Catalog name
Erythritol
Common name
Erythritol
Chemical name
(2S,3R)-butane-1,2,3,4-tetrol
CAS
149-32-6
SMILES
OC[C@@H](O)[C@@H](O)CO
InChI
InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4+
InChIKey
UNXHWFMMPAWVPI-ZXZARUISSA-N

Record ID: A7b9b637a17a7

Computed properties

C4H10O4 Molecular formula
122.12 g/molMolecular weight
122.0579 DaMonoisotopic exact mass
80.92 ŲTopological polar surface area
-2.3072 Calculated LogP (Wildman–Crippen)
26.1852 cm³/molMolar refractivity (Wildman–Crippen)
4 countHydrogen-bond acceptors
4 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 2 4 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H 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 weight122.122.21
Calculated LogP (Wildman–Crippen)-2.30723.60
Topological polar surface area80.9258.71
Hydrogen-bond acceptors450.68
Hydrogen-bond donors489.70
Rotatable bonds (strict)337.08

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC4H10O4dimensionless
Molecular weight122.12g/mol
Monoisotopic exact mass122.0579Da
Topological polar surface area80.92Ų
Calculated LogP (Wildman–Crippen)-2.3072dimensionless
Molar refractivity (Wildman–Crippen)26.1852cm³/mol
Hydrogen-bond acceptors4count
Hydrogen-bond donors4count
Rotatable bonds (strict)3count
Heavy atoms8count
Heteroatoms4count
Rings0count
Aromatic rings0count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles0count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles0count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms1fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters2count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area47.011Ų
Valence electrons50count
Radical electrons0count
Bertz complexity48index
Balaban J3.2925index

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 Erythritol

PDE, HBEL and impurity assessment for Erythritol

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

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

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.

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