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API & reference standards

Ectylurea

Ectylurea is listed in the API and reference-standard collection. Its represented structure has formula C7H12N2O2 and a calculated molecular weight of 156.19 g/mol.

2D chemical structure

O N H H 2 N O ( Z )

Chemical identity

Catalog name
Ectylurea
Common name
Ectylurea
Chemical name
(Z)-N-carbamoyl-2-ethylbut-2-enamide
CAS
Not available
SMILES
C/C=C(/CC)C(=O)NC(N)=O
InChI
InChI=1S/C7H12N2O2/c1-3-5(4-2)6(10)9-7(8)11/h3H,4H2,1-2H3,(H3,8,9,10,11)/b5-3-
InChIKey
QCUPYFTWJOZAOB-HYXAFXHYSA-N
Associated API
Ectylurea

Record ID: Aca32150cf57c

Computed properties

C7H12N2O2 Molecular formula
156.185 g/molMolecular weight
156.0899 DaMonoisotopic exact mass
72.19 ŲTopological polar surface area
0.5376 Calculated LogP (Wildman–Crippen)
41.7741 cm³/molMolar refractivity (Wildman–Crippen)
2 countHydrogen-bond acceptors
2 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 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 weight156.1857.20
Calculated LogP (Wildman–Crippen)0.537619.26
Topological polar surface area72.1951.30
Hydrogen-bond acceptors215.92
Hydrogen-bond donors264.87
Rotatable bonds (strict)224.16

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC7H12N2O2dimensionless
Molecular weight156.185g/mol
Monoisotopic exact mass156.0899Da
Topological polar surface area72.19Ų
Calculated LogP (Wildman–Crippen)0.5376dimensionless
Molar refractivity (Wildman–Crippen)41.7741cm³/mol
Hydrogen-bond acceptors2count
Hydrogen-bond donors2count
Rotatable bonds (strict)2count
Heavy atoms11count
Heteroatoms4count
Rings0count
Aromatic rings0count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles0count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles0count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.4286fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area65.4521Ų
Valence electrons62count
Radical electrons0count
Bertz complexity196.6173index
Balaban J4.1235index

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 Ectylurea

PDE, HBEL and impurity assessment for Ectylurea

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

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

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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