Standard Compound Records

Database Entry: cq_10520

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:3,3-diethoxy-2-hydroxypropyl phosphate
Synonyms:3,3-diethoxy-2-hydroxypropyl phosphate
Molecular Weight:244.179441
Formula:C7H17O7P
CAS:93965-35-6
Isomeric SMILES:
Canonical SMILES:
InChI:InChI=1/C7H17O7P/c1-3-12-7(13-4-2)6(8)5-14-15(9,10)11/h6-8H,3-5H2,1-2H3,(H2,9,10,11)/t6-/m1/s1
Experimental Water Solubility:
Predicted Water Solubility:0.04 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):2.40 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:
PubChem SID:3795442
PubChem CID:
ChemIDplus:093965356
CHEBI:
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00056 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1O1883299N_AN_AN_AN_A
2P321818,20,21,241515N_AN_AN_AN_A
3O201032,2109N_AN_AN_AN_A
4O211032,3119N_AN_AN_AN_A
5O241232,291414N_AN_AN_AN_A
6C2291524,31,14,155561.4N_AN_AN_A
7C3311729,30,19,176676.0N_AN_AN_A
8O19931,188N_AN_AN_AN_A
9C3301631,23,22,1677100.5N_AN_AN_A
10O221130,271212N_AN_AN_AN_A
11O231130,281312N_AN_AN_AN_A
12C2271422,25,10,113362.0N_AN_AN_A
13C1251327,4,5,61115.5N_AN_AN_A
14C2281423,26,12,134362.0N_AN_AN_A
15C1261328,7,8,92115.5N_AN_AN_A
16H2220N_AN_A2.0N_AN_AN_A
17H3221N_AN_A2.0N_AN_AN_A
18H14529N_AN_A4.055N_AN_AN_A
19H15529N_AN_A4.305N_AN_AN_A
20H17731N_AN_A3.95N_AN_AN_A
21H1119N_AN_A4.81N_AN_AN_A
22H16630N_AN_A4.27N_AN_AN_A
23H10427N_AN_A3.41N_AN_AN_A
24H11427N_AN_A3.41N_AN_AN_A
25H4325N_AN_A1.11N_AN_AN_A
26H5325N_AN_A1.11N_AN_AN_A
27H6325N_AN_A1.11N_AN_AN_A
28H12428N_AN_A3.41N_AN_AN_A
29H13428N_AN_A3.41N_AN_AN_A
30H7326N_AN_A1.11N_AN_AN_A
31H8326N_AN_A1.11N_AN_AN_A
32H9326N_AN_A1.11N_AN_AN_A

Mass Spectra related

C12N14 Mass data:244.07118941
C13N14 Mass data:251.094673275
C12N15 Mass data:244.07118941
C13N15 Mass data:251.094673275

Miscellanea

Order_Status:DONE
Organism:
Location:
Isomer:
Salt:
Data Source:
Similar Structure:
Comments: