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API & reference standards

Diclofenac-D4

Diclofenac-D4 is listed in the API and reference-standard collection under CAS 153466-65-0. Its represented structure has formula C14H11Cl2NO2 and a calculated molecular weight of 300.18 g/mol.

2D chemical structure

2 H 2 H 2 H N H C l C l O O H 2 H

Chemical identity

Catalog name
Diclofenac-D4
Common name
Diclofenac-D4
Chemical name
2-[2,3,4,5-tetradeuterio-6-(2,6-dichloroanilino)phenyl]acetic acid
CAS
153466-65-0
SMILES
[2H]c1c([2H])c([2H])c(Nc2c(Cl)cccc2Cl)c(CC(=O)O)c1[2H]
InChI
InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)/i1D,2D,4D,7D
InChIKey
DCOPUUMXTXDBNB-SCFZSLNVSA-N
Associated API
Diclofenac

Record ID: A0a6ff77a8d6a

Computed properties

C14H11Cl2NO2 Molecular formula
300.1774 g/molMolecular weight
299.0418 DaMonoisotopic exact mass
49.33 ŲTopological polar surface area
4.3641 Calculated LogP (Wildman–Crippen)
77.5265 cm³/molMolar refractivity (Wildman–Crippen)
2 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 4 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 Cl H N O 0 3 6 9 12 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 weight300.177444.26
Calculated LogP (Wildman–Crippen)4.364183.08
Topological polar surface area49.3330.37
Hydrogen-bond acceptors215.92
Hydrogen-bond donors264.87
Rotatable bonds (strict)449.39

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC14H11Cl2NO2dimensionless
Molecular weight300.1774g/mol
Monoisotopic exact mass299.0418Da
Topological polar surface area49.33Ų
Calculated LogP (Wildman–Crippen)4.3641dimensionless
Molar refractivity (Wildman–Crippen)77.5265cm³/mol
Hydrogen-bond acceptors2count
Hydrogen-bond donors2count
Rotatable bonds (strict)4count
Heavy atoms19count
Heteroatoms5count
Rings2count
Aromatic rings2count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles0count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles2count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.0714fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms4count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area125.9504Ų
Valence electrons98count
Radical electrons0count
Bertz complexity778.8272index
Balaban J2.6735index

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 Diclofenac-D4

PDE, HBEL and impurity assessment for Diclofenac-D4

For a substance-specific assessment, request a PDE report for Diclofenac-D4 or explore HBEL derivation for Diclofenac-D4. These services address exposure limits using toxicological evidence and the intended use of the substance.

For pharmaceutical development, explore prediction of degradation products of Diclofenac-D4 and qualification of impurities related to Diclofenac-D4.

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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