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API & reference standards

CMPF-d3

CMPF-d3 is listed in the API and reference-standard collection. Its represented structure has formula C12H16O5 and a calculated molecular weight of 245.29 g/mol.

2D chemical structure

2 H 2 H 2 H 2 H 2 H O O O H O H O

Chemical identity

Catalog name
CMPF-d3
Common name
CMPF-d3
Chemical name
2-(2-carboxyethyl)-4-methyl-5-(2,2,3,3,3-pentadeuteriopropyl)furan-3-carboxylic acid
CAS
Not available
SMILES
[2H]C([2H])([2H])C([2H])([2H])Cc1oc(CCC(=O)O)c(C(=O)O)c1C
InChI
InChI=1S/C12H16O5/c1-3-4-8-7(2)11(12(15)16)9(17-8)5-6-10(13)14/h3-6H2,1-2H3,(H,13,14)(H,15,16)/i1D3,3D2
InChIKey
WMCQWXZMVIETAO-WNWXXORZSA-N
Associated API
CMPF

Record ID: A82fb0960ffad

Computed properties

C12H16O5 Molecular formula
245.2855 g/molMolecular weight
245.1312 DaMonoisotopic exact mass
87.74 ŲTopological polar surface area
2.2559 Calculated LogP (Wildman–Crippen)
60.3561 cm³/molMolar refractivity (Wildman–Crippen)
3 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 5 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 6 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H 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 weight245.285528.97
Calculated LogP (Wildman–Crippen)2.255947.31
Topological polar surface area87.7463.91
Hydrogen-bond acceptors333.13
Hydrogen-bond donors264.87
Rotatable bonds (strict)669.73

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC12H16O5dimensionless
Molecular weight245.2855g/mol
Monoisotopic exact mass245.1312Da
Topological polar surface area87.74Ų
Calculated LogP (Wildman–Crippen)2.2559dimensionless
Molar refractivity (Wildman–Crippen)60.3561cm³/mol
Hydrogen-bond acceptors3count
Hydrogen-bond donors2count
Rotatable bonds (strict)6count
Heavy atoms17count
Heteroatoms5count
Rings1count
Aromatic rings1count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles1count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles0count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.5fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms5count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area106.0816Ų
Valence electrons94count
Radical electrons0count
Bertz complexity587.4628index
Balaban J3.1953index

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 CMPF-d3

PDE, HBEL and impurity assessment for CMPF-d3

For a substance-specific assessment, request a PDE report for CMPF-d3 or explore HBEL derivation for CMPF-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 CMPF-d3 and qualification of impurities related to CMPF-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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