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Pharmaceutical impurity

Carprofen 1,2,3-Propanetriol Esters (Mixture of Regio- and Stereoisomers)

Carprofen 1,2,3-Propanetriol Esters (Mixture of Regio- and Stereoisomers) is listed in the pharmaceutical impurity collection. Its represented structure has formula C36H36Cl2N2O8 and a calculated molecular weight of 695.60 g/mol.

2D chemical structure

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

Chemical identity

Catalog name
Carprofen 1,2,3-Propanetriol Esters (Mixture of Regio- and Stereoisomers)
Common name
Carprofen 1,2,3-Propanetriol Esters (Mixture of Regio- and Stereoisomers)
Chemical name
1,3-dihydroxypropan-2-yl 2-(6-chloro-9H-carbazol-2-yl)propanoate;2,3-dihydroxypropyl 2-(6-chloro-9H-carbazol-2-yl)propanoate
CAS
Not available
SMILES
CC(C(=O)OC(CO)CO)c1ccc2c(c1)[nH]c1ccc(Cl)cc12.CC(C(=O)OCC(O)CO)c1ccc2c(c1)[nH]c1ccc(Cl)cc12
InChI
InChI=1S/2C18H18ClNO4/c1-10(18(23)24-9-13(22)8-21)11-2-4-14-15-7-12(19)3-5-16(15)20-17(14)6-11;1-10(18(23)24-13(8-21)9-22)11-2-4-14-15-7-12(19)3-5-16(15)20-17(14)6-11/h2*2-7,10,13,20-22H,8-9H2,1H3
InChIKey
ZVIWVEZMAOMQCX-UHFFFAOYSA-N
Associated API
Carprofen

Record ID: Ae94828171783

Computed properties

C36H36Cl2N2O8 Molecular formula
695.596 g/molMolecular weight
694.1849 DaMonoisotopic exact mass
165.1 ŲTopological polar surface area
5.9488 Calculated LogP (Wildman–Crippen)
186.5626 cm³/molMolar refractivity (Wildman–Crippen)
8 countHydrogen-bond acceptors
6 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. 3 potential atom stereocenters have unspecified configuration.

Molecular descriptor profile

Descriptor radar

Mol. weight LogP TPSA HBA HBD Rotatable 25 50 75 100

Structural feature counts

0 3 6 9 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C Cl H N O 0 8 16 24 32 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 weight695.59694.81
Calculated LogP (Wildman–Crippen)5.948894.55
Topological polar surface area165.191.56
Hydrogen-bond acceptors887.87
Hydrogen-bond donors696.36
Rotatable bonds (strict)1089.42

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC36H36Cl2N2O8dimensionless
Molecular weight695.596g/mol
Monoisotopic exact mass694.1849Da
Topological polar surface area165.1Ų
Calculated LogP (Wildman–Crippen)5.9488dimensionless
Molar refractivity (Wildman–Crippen)186.5626cm³/mol
Hydrogen-bond acceptors8count
Hydrogen-bond donors6count
Rotatable bonds (strict)10count
Heavy atoms48count
Heteroatoms12count
Rings6count
Aromatic rings6count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles2count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles4count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.2778fraction
Formal charge0e
Disconnected components2count
Isotopically specified atoms0count
Potential atom stereocenters3count
Unspecified atom stereocenters3count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area285.3522Ų
Valence electrons252count
Radical electrons0count
Bertz complexity2,069.9753index
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 Carprofen 1,2,3-Propanetriol Esters (Mixture of Regio- and Stereoisomers)

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Where data gaps need to be addressed, resources include read-across assessment for Carprofen 1,2,3-Propanetriol Esters (Mixture of Regio- and Stereoisomers) and acceptable intake and limit justification for Carprofen 1,2,3-Propanetriol Esters (Mixture of Regio- and Stereoisomers). The relevant approach depends on the available evidence, exposure and duration of use.

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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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