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Database / Pharmaceutical impurity

Pharmaceutical impurity

Etomidate impurity B

Etomidate impurity B is listed in the pharmaceutical impurity collection under CAS 5377-20-8. Its represented structure has formula C13H14N2O2 and a calculated molecular weight of 230.27 g/mol.

2D chemical structure

O O N N

Chemical identity

Catalog name
Etomidate impurity B
Common name
Etomidate impurity B
Chemical name
methyl 3-(1-phenylethyl)imidazole-4-carboxylate
CAS
5377-20-8
SMILES
COC(=O)c1cncn1C(C)c1ccccc1
InChI
InChI=1S/C13H14N2O2/c1-10(11-6-4-3-5-7-11)15-9-14-8-12(15)13(16)17-2/h3-10H,1-2H3
InChIKey
FHFZEKYDSVTYLL-UHFFFAOYSA-N
Associated API
Etomidate | etomidate

Record ID: A8194b5ab731c

Computed properties

C13H14N2O2 Molecular formula
230.267 g/molMolecular weight
230.1055 DaMonoisotopic exact mass
44.12 ŲTopological polar surface area
2.279 Calculated LogP (Wildman–Crippen)
63.8215 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. 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 1 2 3 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H N 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 weight230.26725.18
Calculated LogP (Wildman–Crippen)2.27947.75
Topological polar surface area44.1226.28
Hydrogen-bond acceptors333.13
Hydrogen-bond donors011.28
Rotatable bonds (strict)337.08

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC13H14N2O2dimensionless
Molecular weight230.267g/mol
Monoisotopic exact mass230.1055Da
Topological polar surface area44.12Ų
Calculated LogP (Wildman–Crippen)2.279dimensionless
Molar refractivity (Wildman–Crippen)63.8215cm³/mol
Hydrogen-bond acceptors3count
Hydrogen-bond donors0count
Rotatable bonds (strict)3count
Heavy atoms17count
Heteroatoms4count
Rings2count
Aromatic rings2count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles1count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles1count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.2308fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters1count
Unspecified atom stereocenters1count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area99.8621Ų
Valence electrons88count
Radical electrons0count
Bertz complexity505.1478index
Balaban J2.3499index

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 Etomidate impurity B

Qualification and safety assessment of Etomidate impurity B

Explore toxicological qualification of Etomidate impurity B and ICH M7 mutagenic impurity assessment of Etomidate impurity B for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Etomidate impurity B and acceptable intake and limit justification for Etomidate impurity B. 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 Etomidate impurity B

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