Chelist Moleculee

cas:	117-39-5
einecs:	204-187-1
smiles:	OC1=C(Oc2cc(O)cc(O)c2C1=O)c3ccc(O)c(O)c3
name:	3,3',4',5,7-pentahydroxyflavone
MW:	302.2357
formula:	C15H10O7
InChi:
InChiKey:
SMARTS:

Other names
Quercetin

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

REACH PRS (143825): ECHA list of pre-registered substances (Regulatory)
ECVAMes_Positives List (723): ECVAM Ames Positives List: EURL ECVAM Genotoxicity and Carcinogenicity Database of Ames Positive Chemicals (JRC Projects)
TOX21 LIST1 (8198): Tox21 Chemical Inventory for High-Throughput Screening (International Research Projects)