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Chelist Moleculee
cas:57-33-0
einecs:200-323-9
smiles:C1([C@@](C(N=C(N1)[O-])=O)([C@@H](CCC)C)CC)=O.[Na+]
name:Sodium pentobarbital
MW:248.254
formula:C11H17N2NaO3
InChi:
InChiKey:
SMARTS:
Other names
Pentobarbital Sodium
Sodium Pentobarbital
pentobarbital sodium

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

TOXCAST PHASE II (535): US EPA ToxCast list - phase II (International Research Projects)
ACuteTox (124): Reference chemicals used in the FP6 Integrated Project ACuteTox (EU Research Projects)
REACH PRS (143835): ECHA list of pre-registered substances (Regulatory)
JRC Acute Systemic Toxicity (180): The use of computational and in vitro methods for acute systemic toxicity prediction (JRC Projects)