Chelist Moleculee
JRC CODE:JRC-000269
cas:15687-27-1
einecs:239-784-6
smiles:CC(C)Cc1ccc(cc1)C(C)C(=O)O
name:ibuprofen
MW:206.2808
formula:C13H18O2
InChi:
InChiKey:
SMARTS:
Other names
Ibuprofen

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

TOX21 LIST1 (8205): Tox21 Chemical Inventory for High-Throughput Screening (International Research Projects)
REACH PRS (143835): ECHA list of pre-registered substances (Regulatory)
JRC HEPATOTOX (111): Hepatotox list (JRC Projects)
Japanese TGx project (132): TG-GATEs (Genomics-Assisted Toxicity Evaluation System developed by the Toxicogenomics Project in Japan) (International Research Projects)
FP6 ReProTect (133): Test chemicals used for the development of in vitro tests within the FP6 project .ReProTect (EU Research Projects)
JRC METABOLISM BIOACCUMULATION (94): JRC ADME - Human bioaccumulation potential and human and rat metabolic stability and metabolite identification (JRC Projects)
REACH REG (14803): Reach Registrations (Regulatory)
PREDICT-IV (29): Reference chemicals used in the PREDICT-IV FP 7IP to evaluate drug-induced toxicity using non animal-based approach integrating toxicodynamics and biokinetics (EU Research Projects)
ESNATS (56): Compound selection for in vitro modeling of developmental neurotoxicity (EU Research Projects)