Chelist Moleculee

cas:	1401-55-4
einecs:	215-753-2
smiles:	c1c(cc(c(c1O)O)O)C(=O)Oc1cc(cc(c1O)O)C(=O)OC[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)OC(=O)c1cc(c(c(c1)OC(=O)c1cc(c(c(c1)O)O)O)O)O)OC(=O)c1cc(c(c(c1)OC(=O)c1cc(c(c(c1)O)O)O)O)O)OC(=O)c1cc(c(c(c1)OC(=O)c1cc(c(c(c1)O)O)O)O)O)OC(=O)c1cc(c(c(c1)OC(=O)c1cc(c(c(c1)O)O)O)O)O
name:	Tannins
MW:	1701.1985
formula:	C76H52O46
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

TOX21 LIST1 (8205): Tox21 Chemical Inventory for High-Throughput Screening (International Research Projects)
REACH PRS (143835): ECHA list of pre-registered substances (Regulatory)
Japanese TGx project (132): TG-GATEs (Genomics-Assisted Toxicity Evaluation System developed by the Toxicogenomics Project in Japan) (International Research Projects)