Altox

Database / Pharmaceutical impurity

Pharmaceutical impurity

Eugenol EP Impurity I

Eugenol EP Impurity I is listed in the pharmaceutical impurity collection under CAS 93-28-7. Its represented structure has formula C12H14O3 and a calculated molecular weight of 206.24 g/mol.

2D chemical structure

O O O

Chemical identity

Catalog name
Eugenol EP Impurity I
Common name
Eugenol EP Impurity I
Chemical name
(2-methoxy-4-prop-2-enylphenyl) acetate
CAS
93-28-7
SMILES
C=CCc1ccc(OC(C)=O)c(OC)c1
InChI
InChI=1S/C12H14O3/c1-4-5-10-6-7-11(15-9(2)13)12(8-10)14-3/h4,6-8H,1,5H2,2-3H3
InChIKey
SCCDQYPEOIRVGX-UHFFFAOYSA-N
Associated API
Eugenol

Record ID: A754ebb4f2c4c

Computed properties

C12H14O3 Molecular formula
206.241 g/molMolecular weight
206.0943 DaMonoisotopic exact mass
35.53 ŲTopological polar surface area
2.349 Calculated LogP (Wildman–Crippen)
58.204 cm³/molMolar refractivity (Wildman–Crippen)
3 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 2 4 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 weight206.24118.91
Calculated LogP (Wildman–Crippen)2.34949.12
Topological polar surface area35.5317.27
Hydrogen-bond acceptors333.13
Hydrogen-bond donors011.28
Rotatable bonds (strict)449.39

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC12H14O3dimensionless
Molecular weight206.241g/mol
Monoisotopic exact mass206.0943Da
Topological polar surface area35.53Ų
Calculated LogP (Wildman–Crippen)2.349dimensionless
Molar refractivity (Wildman–Crippen)58.204cm³/mol
Hydrogen-bond acceptors3count
Hydrogen-bond donors0count
Rotatable bonds (strict)4count
Heavy atoms15count
Heteroatoms3count
Rings1count
Aromatic rings1count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles0count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles1count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.25fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area89.3201Ų
Valence electrons80count
Radical electrons0count
Bertz complexity369.13index
Balaban J2.9705index

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 Eugenol EP Impurity I

Qualification and safety assessment of Eugenol EP Impurity I

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

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

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