Chelist Moleculee
JRC CODE:JRC-000302
cas:43121-43-3
einecs:256-103-8
smiles:CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2cncn2
name:"Bayleton [1-(4-chlorophenoxy)-3,3-dimethyl-1 (1H-1,2,4-triazolyl)-2-butanone]"
MW:293.749
formula:C14H16ClN3O2
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

TOXCAST PHASE I (320): US EPA ToxCast list - phase I (International Research Projects)
TOX21 LIST1 (8205): Tox21 Chemical Inventory for High-Throughput Screening (International Research Projects)
DGENV EAS (585): DG ENV EDS Database (EU Research Projects)
REACH PRS (143835): ECHA list of pre-registered substances (Regulatory)
JRC HEPATOTOX (111): Hepatotox list (JRC Projects)
EPA VLIVER (29): The Virtual Liver Project: Modeling Tissue Response To Chemicals Through Multiscale Simul (International Research Projects)
JRC METABOLISM BIOACCUMULATION (94): JRC ADME - Human bioaccumulation potential and human and rat metabolic stability and metabolite identification (JRC Projects)
ECVAMes_Positives List (723): ECVAM Ames Positives List: EURL ECVAM Genotoxicity and Carcinogenicity Database of Ames Positive Chemicals (JRC Projects)