Standard Compound Records

Database Entry: cq_04104

2D-Structure

3D-Structure

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Basic Information

Name:Ethacrynic acid;Etacrynic acid
Synonyms:Ethacrynic acid;Etacrynic acid;(2,3-Dichloro-4-(2-methylene-1-oxobutyl)phenoxy)acetic acid;(2,3-Dichloro-4-(2-methylenebutyryl)phenoxy)acetic acid;(4-(2-Methylenebutyryl)-2,3-dichlorophenoxy)acetic acid;2,3-Dichloro-4-(2-methylenebutyl)phenoxyacetic acid;2,3-Dichloro-4-(2-methylenebutyryl)phenoxy acetic acid;58-54-8;6500-81-8;Acetic acid, (2,3-dichloro-4-(2-methylene-1-oxobutyl)phenoxy)-;Acetic acid, (2,3-dichloro-4-(2-methylenebutyryl)phenoxy)-;Acide etacrynique [INN-French];Acido etacrinico [INN-Spanish];Acidum etacrynicum [INN-Latin];BRN 1915060;CCRIS 4638;Crinuryl;EINECS 200-384-1;ETHACRYNIC ACID;Edecril;Edecrin;Edecrina;Endecril;Etacrinic acid;Etacrynic Acid;Etakrinic acid;Ethacrinique (acide);Ethacrynate;Ethacrynic acid [USAN:BAN];HSDB 2136;Hidromedin;Hydromedin;Kyselina 4-(2-(1-butenyl)karbonyl)-2,3-dichlorfenoxyoctova [Czech];Kyselina ethakrynova [Czech];MK-595;Methylenebutyryl phenoxyacetic acid;Methylenebutyrylphenoxyacetic acid;Mingit;NSC 85791;Otacril;Reomax;Taladren;Uregit;2-[2,3-dichloro-4-(2-ethylacryloyl)phenoxy]acetic acid;2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]ethanoic acid;2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetic acid;2-[2,3-dichloro-4-(2-methylene-1-oxo-butyl)phenoxy]acetic acid;2-[2,3-dichloro-4-(2-methylenebutanoyl)phenoxy]acetic acid
Molecular Weight:303.13798
Formula:C13H12Cl2O4
CAS:58-54-8;6500-81-8
Isomeric SMILES:CCC(=C)C(=O)C1=C(C(=C(C=C1)OCC(=O)O)Cl)Cl
Canonical SMILES:CCC(=C)C(=O)C1=C(C(=C(C=C1)OCC(=O)O)Cl)Cl
InChI:InChI=1/C13H12Cl2O4/c1-3-7(2)13(18)8-4-5-9(12(15)11(8)14)19-6-10(16)17/h4-5H,2-3,6H2,1H3,(H,16,17)
Experimental Water Solubility:
Predicted Water Solubility:27.1 mg/L [MEYLAN,WM ET AL. (1996)]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):3.69 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C06983
PubChem SID:148872
PubChem CID:3278
ChemIDplus:000058548
CHEBI:
HMDB:
PDB Component ID:|EAA|
MetaCyc ID:
UM-BBD ID:
BMRB ID:|ethacrynic_acid|

NMR related

MMCD Experimental_NMR: expnmr_00223 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C1292431,6,7,81111.3N_AN_AN_A
2C2191428,2,322124.5N_AN_AN_A
3C3211620,27,544130.5N_AN_AN_A
4C3201521,26,455114.5N_AN_AN_A
5C2312629,28,11,123322.2N_AN_AN_A
6C2302524,18,9,106667.0N_AN_AN_A
7C4272221,23,2588130.5N_AN_AN_A
8C4262120,22,1899162.0N_AN_AN_A
9C4231827,22,141111132.5N_AN_AN_A
10C4221726,23,131212123.0N_AN_AN_A
11C4282319,31,2577148.5N_AN_AN_A
12C4241930,17,151010173.0N_AN_AN_A
13C4252027,28,161313190.5N_AN_AN_A
14O171224,11616N_AN_AN_AN_A
15O1510241716N_AN_AN_AN_A
16O1611251818N_AN_AN_AN_A
17O181330,261919N_AN_AN_AN_A
18Cl149231414N_AN_AN_AN_A
19Cl138221515N_AN_AN_AN_A
20H6529N_AN_A1.06N_AN_AN_A
21H7529N_AN_A1.06N_AN_AN_A
22H8529N_AN_A1.06N_AN_AN_A
23H11731N_AN_A2.0N_AN_AN_A
24H12731N_AN_A2.0N_AN_AN_A
25H9630N_AN_A4.79N_AN_AN_A
26H10630N_AN_A4.79N_AN_AN_A
27H2219N_AN_A5.59N_AN_AN_A
28H3219N_AN_A6.24N_AN_AN_A
29H5421N_AN_A7.52N_AN_AN_A
30H4320N_AN_A7.4N_AN_AN_A
31H1117N_AN_A12.35N_AN_AN_A

Mass Spectra related

C12N14 Mass data:302.011264294
C13N14 Mass data:315.054877185
C12N15 Mass data:302.011264294
C13N15 Mass data:315.054877185

Miscellanea

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