Database / Pharmaceutical impurity
Pharmaceutical impurityCarprofen 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
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
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
Structural feature counts
Element composition
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
| Descriptor | Value | Percentile |
|---|---|---|
| Molecular weight | 695.596 | 94.81 |
| Calculated LogP (Wildman–Crippen) | 5.9488 | 94.55 |
| Topological polar surface area | 165.1 | 91.56 |
| Hydrogen-bond acceptors | 8 | 87.87 |
| Hydrogen-bond donors | 6 | 96.36 |
| Rotatable bonds (strict) | 10 | 89.42 |
Complete molecular descriptors
| Property | Calculated value | Unit / type |
|---|---|---|
| Molecular formula | C36H36Cl2N2O8 | dimensionless |
| Molecular weight | 695.596 | g/mol |
| Monoisotopic exact mass | 694.1849 | Da |
| Topological polar surface area | 165.1 | Ų |
| Calculated LogP (Wildman–Crippen) | 5.9488 | dimensionless |
| Molar refractivity (Wildman–Crippen) | 186.5626 | cm³/mol |
| Hydrogen-bond acceptors | 8 | count |
| Hydrogen-bond donors | 6 | count |
| Rotatable bonds (strict) | 10 | count |
| Heavy atoms | 48 | count |
| Heteroatoms | 12 | count |
| Rings | 6 | count |
| Aromatic rings | 6 | count |
| Aliphatic rings | 0 | count |
| Saturated rings | 0 | count |
| Aromatic heterocycles | 2 | count |
| Aliphatic heterocycles | 0 | count |
| Saturated heterocycles | 0 | count |
| Aromatic carbocycles | 4 | count |
| Aliphatic carbocycles | 0 | count |
| Fraction of sp³ carbon atoms | 0.2778 | fraction |
| Formal charge | 0 | e |
| Disconnected components | 2 | count |
| Isotopically specified atoms | 0 | count |
| Potential atom stereocenters | 3 | count |
| Unspecified atom stereocenters | 3 | count |
| Spiro atoms | 0 | count |
| Bridgehead atoms | 0 | count |
| Labute approximate surface area | 285.3522 | Ų |
| Valence electrons | 252 | count |
| Radical electrons | 0 | count |
| Bertz complexity | 2,069.9753 | index |
| Balaban J | 0 | index |
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)
Qualification and safety assessment of Carprofen 1,2,3-Propanetriol Esters (Mixture of Regio- and Stereoisomers)
Explore toxicological qualification of Carprofen 1,2,3-Propanetriol Esters (Mixture of Regio- and Stereoisomers) and ICH M7 mutagenic impurity assessment of Carprofen 1,2,3-Propanetriol Esters (Mixture of Regio- and Stereoisomers) for evaluation of this impurity in its pharmaceutical context.
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.
Related Altox services and technical resources
- ICH M7 Mutagenic Impurity Assessment
- Genotoxic Impurity Risk Assessment
- (Q)SAR Mutagenicity Assessment
- Mutagenic and Non-Mutagenic Impurity Assessment
- Toxicological Qualification of Impurities and Degradation Products
- Toxicological Read-Across Assessment
- Impurity Specification Setting and Limit Justification
- Acceptable Intake (AI) Assessment and Limit Derivation
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 Carprofen 1,2,3-Propanetriol Esters (Mixture of Regio- and Stereoisomers)
Explore Altox services and software through the Altox Pharma-Hub.