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Pharmaceutical impurity

Permethrin EP Impurity A

Permethrin EP Impurity A is listed in the pharmaceutical impurity collection under CAS 3586-14-9. Its represented structure has formula C13H12O and a calculated molecular weight of 184.24 g/mol.

2D chemical structure

O

Chemical identity

Catalog name
Permethrin EP Impurity A
Common name
Permethrin EP Impurity A
Chemical name
1-methyl-3-phenoxybenzene
CAS
3586-14-9
SMILES
Cc1cccc(Oc2ccccc2)c1
InChI
InChI=1S/C13H12O/c1-11-6-5-9-13(10-11)14-12-7-3-2-4-8-12/h2-10H,1H3
InChIKey
UDONPJKEOAWFGI-UHFFFAOYSA-N
Associated API
Permethrin

Record ID: Ae3956a55a37e

Computed properties

C13H12O Molecular formula
184.238 g/molMolecular weight
184.0888 DaMonoisotopic exact mass
9.23 ŲTopological polar surface area
3.7873 Calculated LogP (Wildman–Crippen)
57.695 cm³/molMolar refractivity (Wildman–Crippen)
1 countHydrogen-bond acceptors
0 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 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H O 0 3 6 9 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 weight184.23813.44
Calculated LogP (Wildman–Crippen)3.787375.38
Topological polar surface area9.232.18
Hydrogen-bond acceptors14.43
Hydrogen-bond donors011.28
Rotatable bonds (strict)224.16

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC13H12Odimensionless
Molecular weight184.238g/mol
Monoisotopic exact mass184.0888Da
Topological polar surface area9.23Ų
Calculated LogP (Wildman–Crippen)3.7873dimensionless
Molar refractivity (Wildman–Crippen)57.695cm³/mol
Hydrogen-bond acceptors1count
Hydrogen-bond donors0count
Rotatable bonds (strict)2count
Heavy atoms14count
Heteroatoms1count
Rings2count
Aromatic rings2count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles0count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles2count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.0769fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area83.967Ų
Valence electrons70count
Radical electrons0count
Bertz complexity406.5906index
Balaban J2.193index

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 Permethrin EP Impurity A

Qualification and safety assessment of Permethrin EP Impurity A

Explore toxicological qualification of Permethrin EP Impurity A and ICH M7 mutagenic impurity assessment of Permethrin EP Impurity A for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Permethrin EP Impurity A and acceptable intake and limit justification for Permethrin EP Impurity A. 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 Permethrin EP Impurity A

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