Standard Compound Records

Database Entry: cq_03781

2D-Structure

3D-Structure

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Basic Information

Name:Paraoxon;O,O-Diethyl-O-p-nitrophenylphosphoric acid
Synonyms:Paraoxon;O,O-Diethyl-O-p-nitrophenylphosphoric acid;311-45-5;4-06-00-01327 (Beilstein Handbook Reference);AI3-16087;BRN 1915526;CCRIS 7780;Chinorta;Chinorto;Diaethyl-p-nitrophenylphosphorsaeureester [German];Diethyl 4-nitrophenyl phosphate;Diethyl p-nitrophenyl phosphate;Diethyl paraoxon;Diethyl-p-nitrofenyl ester kyseliny fosforecne [Czech];Diethyl-p-nitrophenyl phosphate;Diethylparaoxon;E 600;E 600 (pesticide);EINECS 206-221-0;ENT 16,087;Ester 25;Ethyl p-nitrophenyl ethylphosphate;Ethyl paraoxan;Ethyl paraoxon;Eticol;Fosfakol;HC 2072;HSDB 6044;Mintaco;Mintacol;Mintisal;Miotisal;Miotisal A;NSC 404110;O,O'Diaethyl-p-nitrophenylphosphat [German];O,O-Diethyl O-p-nitrophenyl phosphate;O,O-Diethyl phosphoric acid O-p-nitrophenyl ester;O,O-Dietyl-O-p-nitrofenylfosfat [Czech];Oxyparathion;PARAOXON;Paraoxone;Paroxan;Pestox 101;Phenol, p-nitro-, ester with diethyl phosphate;Phosphachole;Phosphacol;Phosphakol;Phosphonothioic acid, diethylparanitrophenyl ester;Phosphoric acid diethyl 4-nitrophenyl ester;Phosphoric acid, diethyl 4-nitrophenyl ester;Phosphoric acid, diethyl p-nitrophenyl ester;RCRA waste no. P041;RCRA waste number P041;Soluglacit;Soluglaucit;TS 219;p-Nitrophenyl diethyl phosphate;p-Nitrophenyl diethylphosphate;1-diethoxyphosphoryloxy-4-nitro-benzene;O,O-diethyl-O-p-nitrophenylphosphoric acid, diethyl-p-nitrophenyl phosphate
Molecular Weight:275.195021
Formula:C10H14NO6P
CAS:311-45-5
Isomeric SMILES:CCOP(=O)(OCC)OC1=CC=C(C=C1)[N+](=O)[O-]
Canonical SMILES:CCOP(=O)(OCC)OC1=CC=C(C=C1)[N+](=O)[O-]
InChI:InChI=1/C10H14NO6P/c1-3-15-18(14,16-4-2)17-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3
Experimental Water Solubility:3640 mg/L [BOWMAN,BT & SANS,WW (1983A)]
Predicted Water Solubility:1.44 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):1.98 [SANGSTER (1994)]
Predicted LogP(octanol-water):2.05 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C06606
PubChem SID:152604
PubChem CID:9395
ChemIDplus:000311455
CHEBI:27827
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:|c0088|
BMRB ID:

NMR related

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C1281530,6,7,81114.8N_AN_AN_A
2C1291531,9,10,112114.8N_AN_AN_A
3C3231121,26,455125.5N_AN_AN_A
4C3241122,26,565125.5N_AN_AN_A
5C3211023,25,277117.0N_AN_AN_A
6C3221024,25,387117.0N_AN_AN_A
7C2301628,19,12,133358.5N_AN_AN_A
8C2311629,20,14,154358.5N_AN_AN_A
9C4261323,24,2799140.5N_AN_AN_A
10C4251221,22,181010156.5N_AN_AN_A
11N271426,1,161111N_AN_AN_AN_A
12O11271212N_AN_AN_AN_A
13O166271312N_AN_AN_AN_A
14O177321414N_AN_AN_AN_A
15O19930,321515N_AN_AN_AN_A
16O20931,321615N_AN_AN_AN_A
17O18825,321717N_AN_AN_AN_A
18P321717,19,20,181818N_AN_AN_AN_A
19H6428N_AN_A1.11N_AN_AN_A
20H7428N_AN_A1.11N_AN_AN_A
21H8428N_AN_A1.11N_AN_AN_A
22H9429N_AN_A1.11N_AN_AN_A
23H10429N_AN_A1.11N_AN_AN_A
24H11429N_AN_A1.11N_AN_AN_A
25H12530N_AN_A4.07N_AN_AN_A
26H13530N_AN_A4.07N_AN_AN_A
27H14531N_AN_A4.07N_AN_AN_A
28H15531N_AN_A4.07N_AN_AN_A
29H4323N_AN_A8.14N_AN_AN_A
30H5324N_AN_A8.14N_AN_AN_A
31H2221N_AN_A6.99N_AN_AN_A
32H3222N_AN_A6.99N_AN_AN_A

Mass Spectra related

C12N14 Mass data:275.055873697
C13N14 Mass data:285.089422075
C12N15 Mass data:276.05290859
C13N15 Mass data:286.086456968

Miscellanea

Order_Status:DONE
Organism:ago; atc; ath; atu; ava; ban; bar; bat; bca; bce; bcz; bja; bld; bli; bsu; bur; cal; cel; ctc; daga; dame; dbmo; dcbr; dcgr; dcin; ddha; dfru; dkla; dkwa; dmgr; dncr; dre; dsba; dsmi; dspd; dtni; dyli; eath; egar; egma; egra; ehan; elco; eles; emtr; eosa; epba; eppa; esbi; evvi; ftu; hma; hsa; map; mbo; mlo; m; u; nph; pto; rno; sce; sco; sma; sme; bta; btk; dme; emte; espu; fal; ftf; hwa; ko; mkm; mmc; mmu; pen; ptr; reh; ret; rme; rsp; rxy; ssc; xla; xtr; afm; ani; aor; bbt; bra; cfa; dge; eli; gga; mbb; mjl; pic; rde; rpd; rpe; sen; sit; spu; tet
Location:Fridge C UW Box 4 J4
Isomer:
Salt:
Data Source:kegg;um-bbd
Similar Structure:
Comments: