Nitrosourea

HCID 105035

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Basic information

CAS: 13010-20-3
Standard SMILES: NC(=O)NN=O
InChIKey: OSTGTTZJOCZWJG-UHFFFAOYSA-N
Molecular formula: CH3N3O2
Average molar mass: 89.05 g/mol
Monoisotopic mass: 89.02252635

Names & identifiers

Preferred name: Nitrosourea
IUPAC: nitrosourea
English name: N-Nitrosourea
Molecular formula: CH3N3O2
Molecular weight: 89.05

Names & synonyms

NitrosoureaN-Nitrosourea13010-20-3Urea, nitroso-UNII-S0W1V6314YS0W1V6314YDTXSID80156337NitrosoureasRefChem:166132NITROSOUREA COMPOUNDDTXCID5078828Urea, N-nitroso-

Show more names

1-nitrosoureaCH3N3O2N-nitroso ureaN-nitroso-ureaSCHEMBL364147orb2815636SCHEMBL1798989SCHEMBL3741943

Database identifiers

CAS: 13010-20-3
PubChem CID: 105035
DTXSID: DTXSID80156337
UNII: S0W1V6314Y
EC Number: 846-796-0
Nikkaji: J93.297C

Properties

Computed structural properties

XLogP: -0.8
Topological polar surface area: 84.6 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 6
Formal charge: 0
Complexity: 69

Physicochemical properties

Melting point: 111 · 111-111.3 °C (decomp)
Boiling point: 165.09 °C · 165.09°C (rough estimate)
Density: 1.82 · 1.82±0.1 g/cm3(Predicted)
refractive index: 1.4451 · 1.4451 (estimate)
pka: 7.43 · 7.43±0.46(Predicted)
FDA UNII: 0 W1V6314Y · S0W1V6314Y
Symbol(GHS): 8 · GHS08,GHS06
Signal word: Danger
Hazard statements: 350 · H350-H360-H301-H340
Precautionary statements: 264 · P264-P270-P301+P310-P321-P330-P405-P501
Toxicity: 3200 mg/kg · cyt-mus-ipr 3200 mg/kg MUREAV 38,106,76

Safety & regulation

GHS classification

GHS Classification · 5 items

Danger

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]；H340 (100%): May cause genetic defects [Danger Germ cell mutagenicity]；H350 (100%): May cause cancer [Danger Carcinogenicity]；H360 (100%): May damage fertility or the unborn child [Danger Reproductive toxicity]

P203, P264, P270, P280, P301+P316, P318, P321, P330, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.