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API & reference standards

Urea

Urea is listed in the API and reference-standard collection under CAS 57-13-6. Its represented structure has formula CH4N2O and a calculated molecular weight of 60.06 g/mol.

2D chemical structure

N H 2 H 2 N O

Chemical identity

Catalog name
Urea
Common name
Urea
Chemical name
urea
CAS
57-13-6
SMILES
NC(N)=O
InChI
InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4)
InChIKey
XSQUKJJJFZCRTK-UHFFFAOYSA-N
Associated API
Fluorouracil; Urea | Urea; Fluorouracil

Record ID: A856545ca57b9

Computed properties

CH4N2O Molecular formula
60.056 g/molMolecular weight
60.0324 DaMonoisotopic exact mass
69.11 ŲTopological polar surface area
-0.9762 Calculated LogP (Wildman–Crippen)
13.7708 cm³/molMolar refractivity (Wildman–Crippen)
1 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 1 2 3 4 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 weight60.0560.08
Calculated LogP (Wildman–Crippen)-0.97627.72
Topological polar surface area69.1149.00
Hydrogen-bond acceptors14.43
Hydrogen-bond donors264.87
Rotatable bonds (strict)03.45

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaCH4N2Odimensionless
Molecular weight60.056g/mol
Monoisotopic exact mass60.0324Da
Topological polar surface area69.11Ų
Calculated LogP (Wildman–Crippen)-0.9762dimensionless
Molar refractivity (Wildman–Crippen)13.7708cm³/mol
Hydrogen-bond acceptors1count
Hydrogen-bond donors2count
Rotatable bonds (strict)0count
Heavy atoms4count
Heteroatoms3count
Rings0count
Aromatic rings0count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles0count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles0count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area23.5806Ų
Valence electrons24count
Radical electrons0count
Bertz complexity29.0196index
Balaban J2.803index

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 Urea

PDE, HBEL and impurity assessment for Urea

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

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

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 Urea

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