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Pharmaceutical impurity

Dehydro-O-Desmethyl Venlafaxine

Dehydro-O-Desmethyl Venlafaxine is listed in the pharmaceutical impurity collection under CAS 1346600-38-1. Its represented structure has formula C16H23NO and a calculated molecular weight of 245.37 g/mol.

2D chemical structure

N H O

Chemical identity

Catalog name
Dehydro-O-Desmethyl Venlafaxine
Common name
Dehydro-O-Desmethyl Venlafaxine
Chemical name
4-[1-(cyclohexen-1-yl)-2-(dimethylamino)ethyl]phenol
CAS
1346600-38-1
SMILES
CN(C)CC(C1=CCCCC1)c1ccc(O)cc1
InChI
InChI=1S/C16H23NO/c1-17(2)12-16(13-6-4-3-5-7-13)14-8-10-15(18)11-9-14/h6,8-11,16,18H,3-5,7,12H2,1-2H3
InChIKey
TZCZNCWNSMBGJC-UHFFFAOYSA-N

Record ID: Ae41d4022878b

Computed properties

C16H23NO Molecular formula
245.366 g/molMolecular weight
245.178 DaMonoisotopic exact mass
23.47 ŲTopological polar surface area
3.5378 Calculated LogP (Wildman–Crippen)
75.9528 cm³/molMolar refractivity (Wildman–Crippen)
2 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. 1 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 2 4 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H N O 0 5 10 15 20 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 weight245.36629.03
Calculated LogP (Wildman–Crippen)3.537871.48
Topological polar surface area23.478.35
Hydrogen-bond acceptors215.92
Hydrogen-bond donors138.08
Rotatable bonds (strict)449.39

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC16H23NOdimensionless
Molecular weight245.366g/mol
Monoisotopic exact mass245.178Da
Topological polar surface area23.47Ų
Calculated LogP (Wildman–Crippen)3.5378dimensionless
Molar refractivity (Wildman–Crippen)75.9528cm³/mol
Hydrogen-bond acceptors2count
Hydrogen-bond donors1count
Rotatable bonds (strict)4count
Heavy atoms18count
Heteroatoms2count
Rings2count
Aromatic rings1count
Aliphatic rings1count
Saturated rings0count
Aromatic heterocycles0count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles1count
Aliphatic carbocycles1count
Fraction of sp³ carbon atoms0.5fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters1count
Unspecified atom stereocenters1count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area109.9395Ų
Valence electrons98count
Radical electrons0count
Bertz complexity405.6101index
Balaban J2.2345index

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 Dehydro-O-Desmethyl Venlafaxine

Qualification and safety assessment of Dehydro-O-Desmethyl Venlafaxine

Explore toxicological qualification of Dehydro-O-Desmethyl Venlafaxine and ICH M7 mutagenic impurity assessment of Dehydro-O-Desmethyl Venlafaxine for evaluation of this impurity in its pharmaceutical context.

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

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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