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Pharmaceutical impurity

Drometrizole trisiloxane Related Compound A

Drometrizole trisiloxane Related Compound A is listed in the pharmaceutical impurity collection under CAS 2170-37-8. Its represented structure has formula C17H17N3O and a calculated molecular weight of 279.34 g/mol.

2D chemical structure

N N N O H

Chemical identity

Catalog name
Drometrizole trisiloxane Related Compound A
Common name
Drometrizole trisiloxane Related Compound A
Chemical name
2-(benzotriazol-2-yl)-4-methyl-6-(2-methylprop-1-enyl)phenol
CAS
2170-37-8
SMILES
CC(C)=Cc1cc(C)cc(-n2nc3ccccc3n2)c1O
InChI
InChI=1S/C17H17N3O/c1-11(2)8-13-9-12(3)10-16(17(13)21)20-18-14-6-4-5-7-15(14)19-20/h4-10,21H,1-3H3
InChIKey
PBZOYZUSEXWJBP-UHFFFAOYSA-N
Associated API
drometrizole | Drometrizole trisiloxane

Record ID: Accbb8376f607

Computed properties

C17H17N3O Molecular formula
279.343 g/molMolecular weight
279.1372 DaMonoisotopic exact mass
50.94 ŲTopological polar surface area
3.8577 Calculated LogP (Wildman–Crippen)
84.5918 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 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 weight279.34337.98
Calculated LogP (Wildman–Crippen)3.857776.36
Topological polar surface area50.9432.36
Hydrogen-bond acceptors333.13
Hydrogen-bond donors138.08
Rotatable bonds (strict)224.16

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC17H17N3Odimensionless
Molecular weight279.343g/mol
Monoisotopic exact mass279.1372Da
Topological polar surface area50.94Ų
Calculated LogP (Wildman–Crippen)3.8577dimensionless
Molar refractivity (Wildman–Crippen)84.5918cm³/mol
Hydrogen-bond acceptors3count
Hydrogen-bond donors1count
Rotatable bonds (strict)2count
Heavy atoms21count
Heteroatoms4count
Rings3count
Aromatic rings3count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles1count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles2count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.1765fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area122.8948Ų
Valence electrons106count
Radical electrons0count
Bertz complexity809.3625index
Balaban J2.2154index

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 Drometrizole trisiloxane Related Compound A

Qualification and safety assessment of Drometrizole trisiloxane Related Compound A

Explore toxicological qualification of Drometrizole trisiloxane Related Compound A and ICH M7 mutagenic impurity assessment of Drometrizole trisiloxane Related Compound A for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Drometrizole trisiloxane Related Compound A and acceptable intake and limit justification for Drometrizole trisiloxane Related Compound A. 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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