Chelist Moleculee
JRC CODE:JRC-001128
cas:64091-91-4
einecs:
smiles:c1(C(CCCN(N=O)C)=O)cccnc1
name:4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanone
MW:207.2291
formula:C10H13N3O2
InChi:
InChiKey:
SMARTS:

Search by similarity
Tanimoto index:
The algorithm applies nearest neighbor searching that finds molecules similar to the query object. The calculation applies the Tanimoto (or Jaccard) coefficient that is calculated by the following formula in the case of binary fingerprint (bit string) input: T(A,B) = NA&B/(NA+NB-NA&B) where NA and NB are the number of bits set in the bit strings of molecules A and B, respectively, NA&B is the number of bits that are set in both.

Inventory List where this chemical is present

CarcinoGENOMICS (34): Test chemicals used for the development of in vitro carcinogenicity tests during the FP6 project carcinoGENOMICS. (EU Research Projects)
ECVAMes_Positives List (723): ECVAM Ames Positives List: EURL ECVAM Genotoxicity and Carcinogenicity Database of Ames Positive Chemicals (JRC Projects)