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Chelist Moleculee
cas:303-47-9
einecs:206-143-7
smiles:C[C@@H]1CC2=C(Cl)C=C(C(=O)N[C@@H](CC3=CC=CC=C3)C(O)=O)C(O)=C2C(=O)O1
name:Ochratoxin A
MW:403.813
formula:C20H18ClNO6
InChi:
InChiKey:
SMARTS:
Other names
Ochratoxin A
Ochratoxin A
(R)-N-((5-chloro-3,4-dihydro-8-hydroxy-3-methyl-1-oxo-1H-benzo[c]pyran-7-yl)carbonyl)-3-phenylalanine
Ochratoxin A (7ci)

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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

TOXCAST PHASE II (534): US EPA ToxCast list - phase II (International Research Projects)
JRC HEPATOTOX (110): Hepatotox list (JRC Projects)
REACH PRS (143825): ECHA list of pre-registered substances (Regulatory)
ACuteTox (124): Reference chemicals used in the FP6 Integrated Project ACuteTox (EU Research Projects)
FP6 ReProTect (133): Test chemicals used for the development of in vitro tests within the FP6 project .ReProTect (EU Research Projects)
CarcinoGENOMICS (34): Test chemicals used for the development of in vitro carcinogenicity tests during the FP6 project carcinoGENOMICS. (EU Research Projects)
JRC Acute Systemic Toxicity (180): The use of computational and in vitro methods for acute systemic toxicity prediction (JRC Projects)