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Chelist Moleculee
cas:84-74-2
einecs:201-557-4
smiles:CCCCOC(=O)C1=C(C=CC=C1)C(=O)OCCCC
name:Dibutyl phthalate (DBP)
MW:278.3435
formula:C16H22O4
InChi:
InChiKey:
SMARTS:
Other names
Dibutyl phthalate
Di-n-butylphthalate (DBP)
dibutyl phthalate
Dibutyl Phthalate

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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

NTP CYTOTOX (1353): Compound Cytotoxicity Profiling Using Quantitative High-Throughput Screening (International Research Projects)
TOX21 LIST1 (8198): Tox21 Chemical Inventory for High-Throughput Screening (International Research Projects)
TOXCAST PHASE II (534): US EPA ToxCast list - phase II (International Research Projects)
REACH REG (19180): Reach Registrations (Regulatory)
JRC HEPATOTOX (110): Hepatotox list (JRC Projects)
REACH PRS (143825): ECHA list of pre-registered substances (Regulatory)
FP6 ReProTect (133): Test chemicals used for the development of in vitro tests within the FP6 project .ReProTect (EU Research Projects)
NICEATM ED (78): Reference chemicals used in NICEATM BG1Luc Estrogen Receptor Transactivation Assay validation study (Method Validation)
EPA VLIVER (29): The Virtual Liver Project: Modeling Tissue Response To Chemicals Through Multiscale Simul (International Research Projects)
JRC METABOLISM BIOACCUMULATION (94): JRC ADME - Human bioaccumulation potential and human and rat metabolic stability and metabolite identification (JRC 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)
DGENV EAS (490): DG ENV EDS Database (EU Research Projects)
REACH SVHC (195): Candidate List of Substances of Very High Concern (Regulatory)
JRC Acute Systemic Toxicity (180): The use of computational and in vitro methods for acute systemic toxicity prediction (JRC Projects)
Skin Sensitisation (269): Skin Sensitisation Dataset (JRC Projects)
TOXCAST PHASE I (309): US EPA ToxCast list - phase I (International Research Projects)