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Chelist Moleculee
cas:84-66-2
einecs:201-550-6
smiles:CCOC(=O)C1=C(C=CC=C1)C(=O)OCC
name:Diethyl phthalate
MW:222.2372
formula:C12H14O4
InChi:
InChiKey:
SMARTS:
Other names
Diethyl Phthalate
Diethyl phthalate
Diethyl phthalate (DEP)
diethyl 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)
DGENV EAS (490): DG ENV EDS Database (EU Research Projects)
TOXCAST PHASE II (535): US EPA ToxCast list - phase II (International Research Projects)
TOX21 LIST1 (8205): Tox21 Chemical Inventory for High-Throughput Screening (International Research Projects)
ECVAM VAL STUDY ON SKIN IRRITATION (SIVS) (78): Prospective validation study on RhE test methods (EpiSkinTM, EpiDermTM SIT and SkinEthicTM RHE) for skin irritation (Method Validation)
REACH PRS (143835): ECHA list of pre-registered substances (Regulatory)
REACH REG (17138): Reach Registrations (Regulatory)
JRC METABOLISM BIOACCUMULATION (94): JRC ADME - Human bioaccumulation potential and human and rat metabolic stability and metabolite identification (JRC Projects)
EDC SIN List 2.0 (22): Substitute It Now List 2.0 (NGO)
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)
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)