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API & reference standards

Etamivan

Etamivan is listed in the API and reference-standard collection under CAS 304-84-7. Its represented structure has formula C12H17NO3 and a calculated molecular weight of 223.27 g/mol.

2D chemical structure

N O O H O

Chemical identity

Catalog name
Etamivan
Common name
Etamivan
Chemical name
N,N-diethyl-4-hydroxy-3-methoxybenzamide
CAS
304-84-7
SMILES
CCN(CC)C(=O)c1ccc(O)c(OC)c1
InChI
InChI=1S/C12H17NO3/c1-4-13(5-2)12(15)9-6-7-10(14)11(8-9)16-3/h6-8,14H,4-5H2,1-3H3
InChIKey
BQJODPIMMWWMFC-UHFFFAOYSA-N
Associated API
Etamivan

Record ID: Ae21b18c8b81a

Computed properties

C12H17NO3 Molecular formula
223.272 g/molMolecular weight
223.1208 DaMonoisotopic exact mass
49.77 ŲTopological polar surface area
1.8828 Calculated LogP (Wildman–Crippen)
61.9103 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 2 4 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 weight223.27223.39
Calculated LogP (Wildman–Crippen)1.882840.39
Topological polar surface area49.7731.10
Hydrogen-bond acceptors333.13
Hydrogen-bond donors138.08
Rotatable bonds (strict)449.39

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC12H17NO3dimensionless
Molecular weight223.272g/mol
Monoisotopic exact mass223.1208Da
Topological polar surface area49.77Ų
Calculated LogP (Wildman–Crippen)1.8828dimensionless
Molar refractivity (Wildman–Crippen)61.9103cm³/mol
Hydrogen-bond acceptors3count
Hydrogen-bond donors1count
Rotatable bonds (strict)4count
Heavy atoms16count
Heteroatoms4count
Rings1count
Aromatic rings1count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles0count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles1count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.4167fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area95.4502Ų
Valence electrons88count
Radical electrons0count
Bertz complexity372.5267index
Balaban J2.9978index

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 Etamivan

PDE, HBEL and impurity assessment for Etamivan

For a substance-specific assessment, request a PDE report for Etamivan or explore HBEL derivation for Etamivan. These services address exposure limits using toxicological evidence and the intended use of the substance.

For pharmaceutical development, explore prediction of degradation products of Etamivan and qualification of impurities related to Etamivan.

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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