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Pharmaceutical impurity

Dihydroxyacetone Phosphate Lithium Salt

Dihydroxyacetone Phosphate Lithium Salt is listed in the pharmaceutical impurity collection. Its represented structure has formula C2H5O6P and a calculated molecular weight of 156.03 g/mol.

2D chemical structure

O O H O P O O H O H

Chemical identity

Catalog name
Dihydroxyacetone Phosphate Lithium Salt
Common name
Dihydroxyacetone Phosphate Lithium Salt
Chemical name
Not available
CAS
Not available
SMILES
O=C(CO)OP(=O)(O)O
InChI
InChI=1S/C2H5O6P/c3-1-2(4)8-9(5,6)7/h3H,1H2,(H2,5,6,7)
InChIKey
ORIWKRWCIWZHKP-UHFFFAOYSA-N
Associated API
Dihydroxyacetone Phosphate Lithium Salt

Record ID: A297861d82ec9

Computed properties

C2H5O6P Molecular formula
156.03 g/molMolecular weight
155.9824 DaMonoisotopic exact mass
104.06 ŲTopological polar surface area
-1.3854 Calculated LogP (Wildman–Crippen)
25.2219 cm³/molMolar refractivity (Wildman–Crippen)
4 countHydrogen-bond acceptors
3 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 P 0 2 4 6 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 weight156.037.12
Calculated LogP (Wildman–Crippen)-1.38545.90
Topological polar surface area104.0674.36
Hydrogen-bond acceptors450.68
Hydrogen-bond donors381.39
Rotatable bonds (strict)224.16

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC2H5O6Pdimensionless
Molecular weight156.03g/mol
Monoisotopic exact mass155.9824Da
Topological polar surface area104.06Ų
Calculated LogP (Wildman–Crippen)-1.3854dimensionless
Molar refractivity (Wildman–Crippen)25.2219cm³/mol
Hydrogen-bond acceptors4count
Hydrogen-bond donors3count
Rotatable bonds (strict)2count
Heavy atoms9count
Heteroatoms7count
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 components1count
Isotopically specified atoms0count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area50.3116Ų
Valence electrons54count
Radical electrons0count
Bertz complexity145.1369index
Balaban J3.7515index

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 Dihydroxyacetone Phosphate Lithium Salt

Qualification and safety assessment of Dihydroxyacetone Phosphate Lithium Salt

Explore toxicological qualification of Dihydroxyacetone Phosphate Lithium Salt and ICH M7 mutagenic impurity assessment of Dihydroxyacetone Phosphate Lithium Salt for evaluation of this impurity in its pharmaceutical context.

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

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