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Chelist Moleculee
cas:50-06-6
einecs:200-007-0
smiles:CCC1(C(=O)NC(=O)NC1(=O))c2ccccc2
name:Phenobarbital
MW:232.2353
formula:C12H12N2O3
InChi:
InChiKey:
SMARTS:
Other names
Phenobarbital
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

REACH PRS (143825): ECHA list of pre-registered substances (Regulatory)
REACH REG (19180): Reach Registrations (Regulatory)
ACuteTox (124): Reference chemicals used in the FP6 Integrated Project ACuteTox (EU Research Projects)
TOXCAST PHASE II (534): US EPA ToxCast list - phase II (International Research Projects)
TOX21 LIST1 (8198): Tox21 Chemical Inventory for High-Throughput Screening (International Research Projects)
EPA VLIVER (29): The Virtual Liver Project: Modeling Tissue Response To Chemicals Through Multiscale Simul (International Research Projects)
NICEATM ECVAM 3T3NRU CITOTOXICITY (72): Reference chemicals used in the NICEATM/ECVAM validation study of the Neutral Red Uptake (NRU) basal cytotoxicity assay (Method Validation)
NICEATM ED (78): Reference chemicals used in NICEATM BG1Luc Estrogen Receptor Transactivation Assay validation study (Method Validation)
ECVAMes_Positives List (723): ECVAM Ames Positives List: EURL ECVAM Genotoxicity and Carcinogenicity Database of Ames Positive Chemicals (JRC Projects)
JRC METABOLISM BIOACCUMULATION (94): JRC ADME - Human bioaccumulation potential and human and rat metabolic stability and metabolite identification (JRC Projects)
JRC Acute Systemic Toxicity (180): The use of computational and in vitro methods for acute systemic toxicity prediction (JRC Projects)