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Database / Pharmaceutical impurity

Pharmaceutical impurity

rac-trans-Sertraline

rac-trans-Sertraline is listed in the pharmaceutical impurity collection under CAS 79836-45-6. Its represented structure has formula C17H17Cl2N and a calculated molecular weight of 306.24 g/mol.

2D chemical structure

H N C l C l ( R ) ( S )

Chemical identity

Catalog name
rac-trans-Sertraline
Common name
rac-trans-Sertraline
Chemical name
Not available
CAS
79836-45-6
SMILES
CN[C@@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChI
InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/t12-,17+/m0/s1
InChIKey
VGKDLMBJGBXTGI-YVEFUNNKSA-N

Record ID: A21b508e6b0d0

Computed properties

C17H17Cl2N Molecular formula
306.236 g/molMolecular weight
305.0738 DaMonoisotopic exact mass
12.03 ŲTopological polar surface area
5.1796 Calculated LogP (Wildman–Crippen)
85.7817 cm³/molMolar refractivity (Wildman–Crippen)
1 countHydrogen-bond acceptors
1 countHydrogen-bond donors

Descriptors are calculated from the displayed SMILES. Calculated LogP is not a measured partition coefficient or a pH-specific LogD.

Molecular descriptor profile

Descriptor radar

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

Structural feature counts

0 1 2 3 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C Cl H N 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 weight306.23645.96
Calculated LogP (Wildman–Crippen)5.179690.83
Topological polar surface area12.032.76
Hydrogen-bond acceptors14.43
Hydrogen-bond donors138.08
Rotatable bonds (strict)224.16

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC17H17Cl2Ndimensionless
Molecular weight306.236g/mol
Monoisotopic exact mass305.0738Da
Topological polar surface area12.03Ų
Calculated LogP (Wildman–Crippen)5.1796dimensionless
Molar refractivity (Wildman–Crippen)85.7817cm³/mol
Hydrogen-bond acceptors1count
Hydrogen-bond donors1count
Rotatable bonds (strict)2count
Heavy atoms20count
Heteroatoms3count
Rings3count
Aromatic rings2count
Aliphatic rings1count
Saturated rings0count
Aromatic heterocycles0count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles2count
Aliphatic carbocycles1count
Fraction of sp³ carbon atoms0.2941fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters2count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area129.4638Ų
Valence electrons104count
Radical electrons0count
Bertz complexity624.1371index
Balaban J2.0462index

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 rac-trans-Sertraline

Qualification and safety assessment of rac-trans-Sertraline

Explore toxicological qualification of rac-trans-Sertraline and ICH M7 mutagenic impurity assessment of rac-trans-Sertraline for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for rac-trans-Sertraline and acceptable intake and limit justification for rac-trans-Sertraline. The relevant approach depends on the available evidence, exposure and duration of use.

Related Altox services and technical resources

Other catalogue designations with the same represented structure

These are separate catalogue entries; shared structure does not establish interchangeable pharmacopoeial designations.

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 rac-trans-Sertraline

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