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Chelist Moleculee
cas:57-30-7
einecs:200-322-3
smiles:c1([C@@]2(C(NC([O-])=NC2=O)=O)CC)ccccc1.[Na+]
name:Phenobarbital sodium salt
MW:254.2171
formula:C12H11N2NaO3
InChi:
InChiKey:
SMARTS:
Other names
phenobarbital sodium
Phenobarbital Sodium
Sodium phenobarbital

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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

TOX21 LIST1 (8205): Tox21 Chemical Inventory for High-Throughput Screening (International Research Projects)
Japanese TGx project (132): TG-GATEs (Genomics-Assisted Toxicity Evaluation System developed by the Toxicogenomics Project in Japan) (International Research Projects)
CarcinoGENOMICS (34): Test chemicals used for the development of in vitro carcinogenicity tests during the FP6 project carcinoGENOMICS. (EU Research Projects)
REACH PRS (143835): ECHA list of pre-registered substances (Regulatory)