Standard Compound Records

Database Entry: cq_09318

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:Glycol salicylate
Synonyms:Glycol salicylate;1,2-Ethylene glycol monosalicylate;2-Hydroxybenzoic acid, 2-hydroxyethyl ester;2-Hydroxyethyl 2-hydroxybenzoate;2-Hydroxyethyl salicylate;87-28-5;AI3-05033;Aethylenglykolsalicylat;Benzoic acid, 2-hydroxy-, 2-hydroxyethyl ester;EINECS 201-737-2;Espirosal;Ethylene glycol salicylate;Ethylene glycol, monosalicylate;Ethylene glycol, salicylate;Ethylenglycol-monosalicylsaeureester;GL 7;GLYCOL SALICYLATE;Glycol monosalicylate;Glykolsalicylat;Glysal;Kytta-gel;Monoglycol salicylate;NSC 72097;Norgesic;Phlogont;Rheumacyl;Salicylic acid, 2-hydroxyethyl ester (8CI);Sarocol;Spirosal;Traumasenex;2-hydroxybenzoic acid 2-hydroxyethyl ester;2-hydroxyethyl 2-hydroxybenzoate
Molecular Weight:182.1733
Formula:C9H10O4
CAS:87-28-5
Isomeric SMILES:C1=CC=C(C(=C1)C(=O)OCCO)O
Canonical SMILES:C1=CC=C(C(=C1)C(=O)OCCO)O
InChI:InChI=1/C9H10O4/c10-5-6-13-9(12)7-3-1-2-4-8(7)11/h1-4,10-11H,5-6H2
Experimental Water Solubility:1.27E+004 mg/L [BEILSTEIN]
Predicted Water Solubility:0.001 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):1.63 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C13013
PubChem SID:149883
PubChem CID:6880
ChemIDplus:000087285
CHEBI:
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:|2_hydroxyethyl_salicylate|

NMR related

MMCD Experimental_NMR: expnmr_00762 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3161415,18,411121.5N_AN_AN_A
2C3151316,17,322134.5N_AN_AN_A
3C3181616,21,633131.5N_AN_AN_A
4C3171515,20,544116.0N_AN_AN_A
5C2222023,13,7,85560.2N_AN_AN_A
6C2232122,14,9,106666.4N_AN_AN_A
7C4211918,20,1977115.0N_AN_AN_A
8C4201817,21,1288162.0N_AN_AN_A
9C4191721,11,1499166.0N_AN_AN_A
10O131122,21010N_AN_AN_AN_A
11O121020,11111N_AN_AN_AN_A
12O119191212N_AN_AN_AN_A
13O141223,191313N_AN_AN_AN_A
14H7722N_AN_A3.99N_AN_AN_A
15H8722N_AN_A3.99N_AN_AN_A
16H9823N_AN_A4.44N_AN_AN_A
17H10823N_AN_A4.44N_AN_AN_A
18H4416N_AN_A7.41N_AN_AN_A
19H3315N_AN_A7.39N_AN_AN_A
20H6618N_AN_A7.91N_AN_AN_A
21H5517N_AN_A6.84N_AN_AN_A
22H2213N_AN_A4.78N_AN_AN_A
23H1112N_AN_A9.83N_AN_AN_A

Mass Spectra related

C12N14 Mass data:182.057908809
C13N14 Mass data:191.08810235
C12N15 Mass data:182.057908809
C13N15 Mass data:191.08810235

Miscellanea

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