Chelist Moleculee

JRC CODE:	JRC-000702
cas:	100-75-4
einecs:	202-886-6
smiles:	O=NN1CCCCC1
name:	1-Nitrosopiperidine
MW:	114.1457
formula:	C5H10N2O
InChi:
InChiKey:
SMARTS:

Search by similarity

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) = N_A&B/(N_A+N_B-N_A&B) where N_A and N_B are the number of bits set in the bit strings of molecules A and B, respectively, N_A&B is the number of bits that are set in both.

Inventory List where this chemical is present

NTP CYTOTOX (1353): Compound Cytotoxicity Profiling Using Quantitative High-Throughput Screening (International Research Projects)
REACH PRS (143835): ECHA list of pre-registered substances (Regulatory)
ECVAMes_Positives List (723): ECVAM Ames Positives List: EURL ECVAM Genotoxicity and Carcinogenicity Database of Ames Positive Chemicals (JRC Projects)
TOX21 LIST1 (8205): Tox21 Chemical Inventory for High-Throughput Screening (International Research Projects)