Chelist Moleculee
JRC CODE:JRC-000303
cas:3380-34-5
einecs:222-182-2
smiles:Oc1cc(Cl)ccc1Oc2ccc(Cl)cc2Cl
name:Irgasan
MW:289.542
formula:C12H7Cl3O2
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)
TOXCAST PHASE II (535): US EPA ToxCast list - phase II (International Research Projects)
TOX21 LIST1 (8205): Tox21 Chemical Inventory for High-Throughput Screening (International Research Projects)
REACH PRS (143835): ECHA list of pre-registered substances (Regulatory)
OECD ZFET (21): OECD validation study of the zebrafish embryo acute toxicity test (Method Validation)
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)
REACH REG (14803): Reach Registrations (Regulatory)