Chelist Moleculee

cas:	123-33-1
einecs:	204-619-9
smiles:	O=C1NNC(=O)C=C1
name:	3,6-Pyridazinedione, 1,2-Dihydro-
MW:	112.0868
formula:	C4H4N2O2
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

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)
REACH PRS (143835): ECHA list of pre-registered substances (Regulatory)
NTP CYTOTOX (1353): Compound Cytotoxicity Profiling Using Quantitative High-Throughput Screening (International Research Projects)