Standard Compound Records

Database Entry: cq_03782

2D-Structure

3D-Structure

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Basic Information

Name:Diethylthiophosphoric acid;DETP
Synonyms:Diethylthiophosphoric acid;DETP;2465-65-8;4486-42-4;5852-63-1;5871-17-0;DEPTh;DETP (ester);Diethyl hydrogen phosphorothionate;Diethyl phosphorothionate;Diethyl phosphothionate;Ethyl phosphorothioate ((EtO)2(HS)PO);O,O-DIETHYL PHOSPHOROTHIOATE;O,O-Diethyl hydrogen phosphorothioate;O,O-Diethyl phosphorothiolate;O,O-Diethyl phosphorothionate;O,O-Diethyl thiophosphate;Phosphorothioic acid, O,O-diethyl ester;1-(ethoxy-mercapto-phosphoryl)oxyethane;1-(ethoxy-sulfanyl-phosphoryl)oxyethane;HMDB01460;;Diethylthiophosphate;Diethylthiophosphic acid;Diethylthiophosphorate;diethoxy-hydroxy-sulfanylidene-phosphorane;diethoxy-hydroxy-thioxo-phosphorane
Molecular Weight:170.167101
Formula:C4H11O3PS
CAS:2465-65-8;4486-42-4;5852-63-1;5871-17-0
Isomeric SMILES:CCOP(=O)(OCC)S
Canonical SMILES:CCOP(=O)(OCC)S
InChI:InChI=1/C4H11O3PS/c1-3-6-8(5,9)7-4-2/h3-4H2,1-2H3,(H,5,9)
Experimental Water Solubility:
Predicted Water Solubility:5.93 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):1.22 [Predicted by ALOGPS]; 1.6 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C06607
PubChem SID:160364
PubChem CID:17173
ChemIDplus:002465658
CHEBI:
HMDB:|HMDB01460|
PDB Component ID:
MetaCyc ID:|DIETHYLTHIOPHOSPHATE|
UM-BBD ID:|c0085|
BMRB ID:|O_O_diethyl_thiophosphate|

NMR related

MMCD Experimental_NMR: expnmr_00667 ||

HMDB_EXPERIMENTAL_HSQC: HMDB01460||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C116718,2,3,41114.1N_AN_AN_A
2C218816,13,8,93360.8N_AN_AN_A
3O13518,2066N_AN_AN_AN_A
4P20913,12,14,1588N_AN_AN_AN_A
5O1242055N_AN_AN_AN_A
6O14520,1976N_AN_AN_AN_A
7C219814,17,10,114360.8N_AN_AN_A
8C117719,5,6,72114.1N_AN_AN_A
9S15620,199N_AN_AN_AN_A
10H2216N_AN_A1.11N_AN_AN_A
11H3216N_AN_A1.11N_AN_AN_A
12H4216N_AN_A1.11N_AN_AN_A
13H8318N_AN_A4.07N_AN_AN_A
14H9318N_AN_A4.07N_AN_AN_A
15H10319N_AN_A4.07N_AN_AN_A
16H11319N_AN_A4.07N_AN_AN_A
17H5217N_AN_A1.11N_AN_AN_A
18H6217N_AN_A1.11N_AN_AN_A
19H7217N_AN_A1.11N_AN_AN_A
20H1115N_AN_A1.5N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB01460||

C12N14 Mass data:170.016651419
C13N14 Mass data:174.030070771
C12N15 Mass data:170.016651419
C13N15 Mass data:174.030070771

Miscellanea

Order_Status:DONE
Organism:ctc; hsa; map; mbo; mmu; rno; bta; espu; ko; mkm; mmc; ptr; rxy; ssc; cfa; gga; mbb; mjl; spu
Location:Fridge C UW Box 4 J3
Isomer:
Salt:
Data Source:kegg;hmdb;biocyc;um-bbd
Similar Structure:
Comments: