Terbufos

Details

• Internal ID: 54c98abf-f810-410e-b167-16add90ef646
• Taxonomy: Organic acids and derivatives > Organic dithiophosphoric acids and derivatives > Dithiophosphate O-esters
• IUPAC Name: tert-butylsulfanylmethylsulfanyl-diethoxy-sulfanylidene-lambda5-phosphane
• SMILES (Canonical): CCOP(=S)(OCC)SCSC(C)(C)C
• SMILES (Isomeric): CCOP(=S)(OCC)SCSC(C)(C)C
• InChI: InChI=1S/C9H21O2PS3/c1-6-10-12(13,11-7-2)15-8-14-9(3,4)5/h6-8H2,1-5H3
• InChI Key: XLNZEKHULJKQBA-UHFFFAOYSA-N
• Popularity: 470 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₂₁O₂PS₃
• Molecular Weight: 288.40 g/mol
• Exact Mass: 288.04413043 g/mol
• Topological Polar Surface Area (TPSA): 101.00 Ų
• XlogP: 4.50
• Atomic LogP (AlogP): 4.51
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 7

Synonyms

• Counter
• 13071-79-9
• Contraven
• Counter 15G soil insecticide
• AC 92100
• ENT 27920
• Counter 15G
• Counter 15G soil insecticide-nematicide
• S-tert-Butylthiomethyl O,O-diethyl phosphorodithioate
• Phosphorodithioic acid S-((tert-butylthio)methyl) O,O-diethyl ester
• Phosphorodithioic acid, O,O-diethyl S-(((1,1-dimethylethyl)thio)methyl) ester
• Phosphorodithioic acid, S-[[(1,1-dimethylethyl)thio]methyl] O,O-diethyl ester
• M83BN0F8R9
• DTXSID2022254
• CHEBI:38960
• S-(((1,1-Dimethylethyl)thio)methyl) O,O-diethyl phosphorodithioate
• S-(((1,1-Dimethylethyl)thio)methyl)-O,O-diethyl phosphorodithioate
• S-t-Butylthio-methyl-O,O-diethyl phosphorodithioate
• Aragran
• Phosphorodithioic acid, S-[(tert-butylthio)methyl] O,O-diethyl ester
• DTXCID702254
• O,O-Diethyl S-(Tert-butylthio)methyl phosphorodithioate
• S-[(tert-butylthio)methyl] O,O-diethyl dithiophosphate
• S-[(tert-Butylsulfanyl)methyl] o,o-diethyl dithiophosphate
• Caswell No. 131A
• S-[(tert-butylsulfanyl)methyl] O,O-diethyl phosphorodithioate
• O,O-diethyl S-(((1,1-dimethylethyl)thio)methyl)phoshorodithioate
• Phosphorodithioic acid, S-(((1,1-dimethylethyl)thio)methyl) O,O-diethyl ester
• Terbufos [ANSI:BSI:ISO]
• Terbufos [ISO]
• CAS-13071-79-9
• CCRIS 4772
• HSDB 6444
• St-100
• AI3-27920
• EINECS 235-963-8
• EPA Pesticide Chemical Code 105001
• BRN 1710115
• UNII-M83BN0F8R9
• Cyanater
• S-tert-Butylthiomethyl O,O-diethylphosphorodithioate
• S-((tert-Butylthio)methyl)O,O-diethylphosphorodithioate
• TERBUFOS [HSDB]
• TERBUFOS [MI]
• Phosphorodithioic acid S-(((1,1-dimethylethyl)thio)methyl) O,O-diethyl ester
• SCHEMBL23773
• 4-01-00-03092 (Beilstein Handbook Reference)
• CHEMBL1406292
• Tox21_201634
• Tox21_302994
• Terbufos 10 microg/mL in Cyclohexane
• Terbufos 1000 microg/mL in Acetone
• AKOS016014230
• Terbufos 10 microg/mL in Acetonitrile
• Terbufos 100 microg/mL in Acetonitrile
• NCGC00091771-01
• NCGC00091771-02
• NCGC00091771-03
• NCGC00256426-01
• NCGC00259183-01
• AC-92100
• O,O-Diethyl-S-1,1-dimethylethylthiomethyl
• Terbufos, PESTANAL(R), analytical standard
• C18693
• J-005860
• Q2404344
• S-[(tert-Butylthio)methyl] O,O-diethyl phosphorodithioate
• S-[(tert-Butylsulfanyl)methyl] O,O-diethyl dithiophosphate #
• O,O-Diethyl S-[[(1,1-dimethylethyl)thio]methyl] phosphorodithioate
• S-[[(1,1-Dimethylethyl)thio]methyl] O,O-diethyl phoshporodithioate
• tert-butylsulfanylmethylsulfanyl-diethoxy-sulfanylidene-lambda5-phosphane
• Methanethiol, (tert-butylthio)-, S-ester with O,O-diethyl phosphorodithioate

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9901	99.01%
Caco-2	+	0.6658	66.58%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.5617	56.17%
OATP2B1 inhibitior	-	0.8571	85.71%
OATP1B1 inhibitior	+	0.9299	92.99%
OATP1B3 inhibitior	+	0.9452	94.52%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9278	92.78%
P-glycoprotein inhibitior	-	0.9115	91.15%
P-glycoprotein substrate	-	0.9378	93.78%
CYP3A4 substrate	-	0.5283	52.83%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8261	82.61%
CYP3A4 inhibition	-	0.8309	83.09%
CYP2C9 inhibition	-	0.7330	73.30%
CYP2C19 inhibition	-	0.7412	74.12%
CYP2D6 inhibition	-	0.9025	90.25%
CYP1A2 inhibition	-	0.7956	79.56%
CYP2C8 inhibition	-	0.8824	88.24%
CYP inhibitory promiscuity	-	0.7246	72.46%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5100	51.00%
Carcinogenicity (trinary)	Non-required	0.6169	61.69%
Eye corrosion	+	0.7119	71.19%
Eye irritation	+	0.9372	93.72%
Skin irritation	+	0.5341	53.41%
Skin corrosion	-	0.5817	58.17%
Ames mutagenesis	-	0.9400	94.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7473	74.73%
Micronuclear	+	0.7000	70.00%
Hepatotoxicity	+	0.6125	61.25%
skin sensitisation	-	0.5927	59.27%
Respiratory toxicity	-	0.7333	73.33%
Reproductive toxicity	-	0.8778	87.78%
Mitochondrial toxicity	-	0.9039	90.39%
Nephrotoxicity	+	0.7716	77.16%
Acute Oral Toxicity (c)	I	0.7824	78.24%
Estrogen receptor binding	-	0.6963	69.63%
Androgen receptor binding	-	0.7579	75.79%
Thyroid receptor binding	+	0.5851	58.51%
Glucocorticoid receptor binding	-	0.8374	83.74%
Aromatase binding	-	0.8918	89.18%
PPAR gamma	-	0.7225	72.25%
Honey bee toxicity	+	0.9767	97.67%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.9700	97.00%
Fish aquatic toxicity	+	0.9471	94.71%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	88.92%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.23%	96.09%
CHEMBL2581	P07339	Cathepsin D	86.18%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.14%	97.25%
CHEMBL3401	O75469	Pregnane X receptor	81.16%	94.73%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	80.96%	80.78%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	80.46%	97.29%

Plants that contains it

• Paeonia suffruticosa

Cross-Links

• PubChem: 25670
• LOTUS: LTS0085044
• wikiData: Q2404344