Altox

Database / Pharmaceutical impurity

Pharmaceutical impurity

Bis(4-cyanophenyl)methanol

Bis(4-cyanophenyl)methanol is listed in the pharmaceutical impurity collection under CAS 134521-16-7. Its represented structure has formula C15H10N2O and a calculated molecular weight of 234.26 g/mol.

2D chemical structure

N O H N

Chemical identity

Catalog name
Bis(4-cyanophenyl)methanol
Common name
Bis(4-cyanophenyl)methanol
Chemical name
4-[(4-cyanophenyl)-hydroxymethyl]benzonitrile
CAS
134521-16-7
SMILES
N#Cc1ccc(C(O)c2ccc(C#N)cc2)cc1
InChI
InChI=1S/C15H10N2O/c16-9-11-1-5-13(6-2-11)15(18)14-7-3-12(10-17)4-8-14/h1-8,15,18H
InChIKey
JNJWXPZHWUOYRZ-UHFFFAOYSA-N
Associated API
Letrozole

Record ID: A9e39da6ed16a

Computed properties

C15H10N2O Molecular formula
234.258 g/molMolecular weight
234.0793 DaMonoisotopic exact mass
67.81 ŲTopological polar surface area
2.5117 Calculated LogP (Wildman–Crippen)
66.3758 cm³/molMolar refractivity (Wildman–Crippen)
3 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 H N O 0 4 8 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 weight234.25826.18
Calculated LogP (Wildman–Crippen)2.511752.35
Topological polar surface area67.8148.20
Hydrogen-bond acceptors333.13
Hydrogen-bond donors138.08
Rotatable bonds (strict)224.16

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC15H10N2Odimensionless
Molecular weight234.258g/mol
Monoisotopic exact mass234.0793Da
Topological polar surface area67.81Ų
Calculated LogP (Wildman–Crippen)2.5117dimensionless
Molar refractivity (Wildman–Crippen)66.3758cm³/mol
Hydrogen-bond acceptors3count
Hydrogen-bond donors1count
Rotatable bonds (strict)2count
Heavy atoms18count
Heteroatoms3count
Rings2count
Aromatic rings2count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles0count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles2count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.0667fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area105.1627Ų
Valence electrons86count
Radical electrons0count
Bertz complexity558.0286index
Balaban J2.2668index

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 Bis(4-cyanophenyl)methanol

Qualification and safety assessment of Bis(4-cyanophenyl)methanol

Explore toxicological qualification of Bis(4-cyanophenyl)methanol and ICH M7 mutagenic impurity assessment of Bis(4-cyanophenyl)methanol for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Bis(4-cyanophenyl)methanol and acceptable intake and limit justification for Bis(4-cyanophenyl)methanol. 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.

Discuss an assessment for Bis(4-cyanophenyl)methanol

Explore Altox services and software through the Altox Pharma-Hub.