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API & reference standards

Flubendazole D3

Flubendazole D3 is listed in the API and reference-standard collection under CAS 1173021-08-3. Its represented structure has formula C16H12FN3O3 and a calculated molecular weight of 316.31 g/mol.

2D chemical structure

2 H 2 H 2 H O O N H N O F H N

Chemical identity

Catalog name
Flubendazole D3
Common name
Flubendazole D3
Chemical name
trideuteriomethyl N-[5-(4-fluorobenzoyl)-1H-benzimidazol-2-yl]carbamate
CAS
1173021-08-3
SMILES
[2H]C([2H])([2H])OC(=O)Nc1nc2cc(C(=O)c3ccc(F)cc3)ccc2[nH]1
InChI
InChI=1S/C16H12FN3O3/c1-23-16(22)20-15-18-12-7-4-10(8-13(12)19-15)14(21)9-2-5-11(17)6-3-9/h2-8H,1H3,(H2,18,19,20,22)/i1D3
InChIKey
CPEUVMUXAHMANV-FIBGUPNXSA-N
Associated API
Flubendazole

Record ID: A0a425ca09fed

Computed properties

C16H12FN3O3 Molecular formula
316.3063 g/molMolecular weight
316.1051 DaMonoisotopic exact mass
84.08 ŲTopological polar surface area
3.1113 Calculated LogP (Wildman–Crippen)
81.9539 cm³/molMolar refractivity (Wildman–Crippen)
4 countHydrogen-bond acceptors
2 countHydrogen-bond donors

Descriptors are calculated from the displayed SMILES. Calculated LogP is not a measured partition coefficient or a pH-specific LogD. The structure contains 3 isotopically specified atoms.

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 F H N O 0 4 8 12 16 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 weight316.306349.13
Calculated LogP (Wildman–Crippen)3.111363.99
Topological polar surface area84.0861.34
Hydrogen-bond acceptors450.68
Hydrogen-bond donors264.87
Rotatable bonds (strict)337.08

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC16H12FN3O3dimensionless
Molecular weight316.3063g/mol
Monoisotopic exact mass316.1051Da
Topological polar surface area84.08Ų
Calculated LogP (Wildman–Crippen)3.1113dimensionless
Molar refractivity (Wildman–Crippen)81.9539cm³/mol
Hydrogen-bond acceptors4count
Hydrogen-bond donors2count
Rotatable bonds (strict)3count
Heavy atoms23count
Heteroatoms7count
Rings3count
Aromatic rings3count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles1count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles2count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.0625fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms3count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area134.0607Ų
Valence electrons116count
Radical electrons0count
Bertz complexity983.8089index
Balaban J1.8184index

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 Flubendazole D3

PDE, HBEL and impurity assessment for Flubendazole D3

For a substance-specific assessment, request a PDE report for Flubendazole D3 or explore HBEL derivation for Flubendazole D3. These services address exposure limits using toxicological evidence and the intended use of the substance.

For pharmaceutical development, explore prediction of degradation products of Flubendazole D3 and qualification of impurities related to Flubendazole D3.

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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