Altox

Database / API & reference standards

API & reference standards

Lactitol Monohydrate

Lactitol Monohydrate is listed in the API and reference-standard collection under CAS 81025-04-9. Its represented structure has formula C12H26O12 and a calculated molecular weight of 362.33 g/mol.

2D chemical structure

H 2 O O H O H O O O H H O H O O H H O O H O H ( R ) ( R ) ( S ) ( R ) ( R ) ( S ) ( R ) ( R ) ( S )

Chemical identity

Catalog name
Lactitol Monohydrate
Common name
Lactitol Monohydrate
Chemical name
(2S,3R,4R,5R)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,5,6-pentol;hydrate
CAS
81025-04-9
SMILES
O.OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)CO
InChI
InChI=1S/C12H24O11.H2O/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12;/h4-21H,1-3H2;1H2/t4-,5+,6+,7+,8-,9-,10+,11+,12-;/m0./s1
InChIKey
LXMBXZRLTPSWCR-XBLONOLSSA-N
Associated API
Lactitol Monohydrate

Record ID: Ae3a038770716

Computed properties

C12H26O12 Molecular formula
362.328 g/molMolecular weight
362.1424 DaMonoisotopic exact mass
232.03 ŲTopological polar surface area
-6.5859 Calculated LogP (Wildman–Crippen)
74.446 cm³/molMolar refractivity (Wildman–Crippen)
11 countHydrogen-bond acceptors
9 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 4 8 12 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H O 0 6 12 18 24 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 weight362.32860.91
Calculated LogP (Wildman–Crippen)-6.58590.79
Topological polar surface area232.0397.19
Hydrogen-bond acceptors1194.67
Hydrogen-bond donors998.56
Rotatable bonds (strict)882.26

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC12H26O12dimensionless
Molecular weight362.328g/mol
Monoisotopic exact mass362.1424Da
Topological polar surface area232.03Ų
Calculated LogP (Wildman–Crippen)-6.5859dimensionless
Molar refractivity (Wildman–Crippen)74.446cm³/mol
Hydrogen-bond acceptors11count
Hydrogen-bond donors9count
Rotatable bonds (strict)8count
Heavy atoms24count
Heteroatoms12count
Rings1count
Aromatic rings0count
Aliphatic rings1count
Saturated rings1count
Aromatic heterocycles0count
Aliphatic heterocycles1count
Saturated heterocycles1count
Aromatic carbocycles0count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms1fraction
Formal charge0e
Disconnected components2count
Isotopically specified atoms0count
Potential atom stereocenters9count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area136.6037Ų
Valence electrons146count
Radical electrons0count
Bertz complexity342index
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 Lactitol Monohydrate

PDE, HBEL and impurity assessment for Lactitol Monohydrate

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

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

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 Lactitol Monohydrate

Explore Altox services and software through the Altox Pharma-Hub.