Chelist Moleculee
JRC CODE:JRC-000027
cas:50-63-5
einecs:200-055-2
smiles:c1c(cc2c(c(ccn2)N[C@@H](CCCN(CC)CC)C)c1)Cl.P(=O)(O)(O)O.P(=O)(O)(O)O
name:Chloroquine bis(phosphate)
MW:515.863
formula:C18H32ClN3O8P2
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

REACH PRS (143835): ECHA list of pre-registered substances (Regulatory)
ACuteTox (124): Reference chemicals used in the FP6 Integrated Project ACuteTox (EU 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)