Marvin  07100914122D          

  8  7  0  0  0  0            999 V2000
   11.4603   -9.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1748   -8.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8894   -7.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6038   -7.9043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4604   -7.4915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1749   -7.9042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8894   -6.6666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7459   -7.9040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
M  END
> <ID>
CHEBI:23995

> <NAME>
N-ethyl-N-nitrosourea

> <DEFINITION>
A member of the class of N-nitrosoureas that is urea in which one of the nitrogens is substituted by ethyl and nitroso groups.

> <STAR>
3

> <SYNONYM>
NEU; N-Ethylnitrosourea; N-Ethyl-N-nitroso-urea; N-Ethyl-N-nitroso carbamide; Ethyl nitrosourea; ENU; Aethylnitroso-harnstoff; 1-Ethyl-1-nitrosourea; 1-(Aminocarbonyl)-1-ethyl-2-oxohydrazine

> <IUPAC_NAME>
1-ethyl-1-nitrosourea

> <FORMULA>
C3H7N3O2

> <MASS>
117.10660

> <MONOISOTOPIC_MASS>
117.05383

> <CHARGE>
0

> <SMILES>
CCN(N=O)C(N)=O

> <INCHI>
InChI=1S/C3H7N3O2/c1-2-6(5-8)3(4)7/h2H2,1H3,(H2,4,7)

> <INCHIKEY>
FUSGACRLAFQQRL-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1761174

> <CAS_REGISTRY_NUMBER>
759-73-9

> <REAXYS_REGISTRY_NUMBER>
1761174

> <CHEMIDPLUS>
759-73-9

> <KEGG_COMPOUND_ACCESSION>
C19178

> <NIST_CHEMISTRY_WEBBOOK>
759-73-9

> <WIKIPEDIA_ACCESSION>
ENU

> <PUBMED_CITATION>
11732210; 11853764; 11880538; 16423555; 21861612; 22012195; 22238669; 23551873; 24175309; 8603364

$$$$