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API & reference standards

Hydroxyurea

Hydroxyurea is listed in the API and reference-standard collection. Its represented structure has formula CH4N2O2 and a calculated molecular weight of 76.06 g/mol.

2D chemical structure

N H 2 O N H H O

Chemical identity

Catalog name
Hydroxyurea
Common name
Hydroxyurea
Chemical name
hydroxyurea
CAS
Not available
SMILES
NC(=O)NO
InChI
InChI=1S/CH4N2O2/c2-1(4)3-5/h5H,(H3,2,3,4)
InChIKey
VSNHCAURESNICA-UHFFFAOYSA-N

Record ID: A5ea2d247f0d7

Computed properties

CH4N2O2 Molecular formula
76.055 g/molMolecular weight
76.0273 DaMonoisotopic exact mass
75.35 ŲTopological polar surface area
-0.9561 Calculated LogP (Wildman–Crippen)
14.5056 cm³/molMolar refractivity (Wildman–Crippen)
2 countHydrogen-bond acceptors
3 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 3 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 weight76.0550.24
Calculated LogP (Wildman–Crippen)-0.95617.81
Topological polar surface area75.3554.50
Hydrogen-bond acceptors215.92
Hydrogen-bond donors381.39
Rotatable bonds (strict)03.45

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaCH4N2O2dimensionless
Molecular weight76.055g/mol
Monoisotopic exact mass76.0273Da
Topological polar surface area75.35Ų
Calculated LogP (Wildman–Crippen)-0.9561dimensionless
Molar refractivity (Wildman–Crippen)14.5056cm³/mol
Hydrogen-bond acceptors2count
Hydrogen-bond donors3count
Rotatable bonds (strict)0count
Heavy atoms5count
Heteroatoms4count
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 area28.5388Ų
Valence electrons30count
Radical electrons0count
Bertz complexity42.9126index
Balaban J2.8474index

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 Hydroxyurea

PDE, HBEL and impurity assessment for Hydroxyurea

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

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

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 Hydroxyurea

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