Chelist Moleculee
cas:100-11-8
einecs:202-820-6
smiles:[O-][N+](=O)c1ccc(CBr)cc1
name:α-bromo-4-nitrotoluene
MW:216.032
formula:C7H6BrNO2
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

TOX21 LIST1 (8205): Tox21 Chemical Inventory for High-Throughput Screening (International Research Projects)
REACH PRS (143835): ECHA list of pre-registered substances (Regulatory)
ECVAM COSEU SKIN SENSITIZATION (16): Chemicals for the Development and Evaluation of In Vitro Methods for Skin Sensitisation Testing (Method Validation)