Ethacrynic Acid
PubChem CID: 3278
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| Compound Synonyms | ETHACRYNIC ACID, Etacrynic Acid, 58-54-8, ethacrynate, Etacrinic acid, Edecrin, Hydromedin, Taladren, Hidromedin, Crinuryl, Edecril, Edecrina, Endecril, Mingit, Otacril, Reomax, Uregit, Etakrinic acid, Methylenebutyrylphenoxyacetic acid, Acido etacrinico, MK-595, Acide etacrynique, Ethacrinique (acide), Acidum etacrynicum, Kyselina ethakrynova, Kyselina ethakrynova [Czech], Acide etacrynique [INN-French], Acido etacrinico [INN-Spanish], Acidum etacrynicum [INN-Latin], [2,3-Dichloro-4-(2-methylenebutyryl)phenoxy]acetic acid, (2,3-Dichloro-4-(2-methylene-1-oxobutyl)phenoxy)acetic acid, 2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetic acid, 2,3-Dichloro-4-(2-methylenebutyl)phenoxyacetic acid, Methylenebutyryl phenoxyacetic acid, MK 595, NSC 85791, Etacrynic acid [INN], CCRIS 4638, NSC 624008, BRN 1915060, HSDB 2136, Acetic acid, (2,3-dichloro-4-(2-methylene-1-oxobutyl)phenoxy)-, EINECS 200-384-1, M5DP350VZV, NSC-85791, (2,3-Dichloro-4-(2-methylenebutyryl)phenoxy)acetic acid, (4-(2-Methylenebutyryl)-2,3-dichlorophenoxy)acetic acid, Ethacrynic acid [USAN:USP], NSC-624008, CHEBI:4876, Acetic acid, [2,3-dichloro-4-(2-methylene-1-oxobutyl)phenoxy]-, DTXSID3025257, Acid, Etacrynic, 2,3-Dichloro-4-(2-methylenebutyryl)phenoxy acetic acid, NSC85791, [2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetic acid, Acetic acid, (2,3-dichloro-4-(2-methylenebutyryl)phenoxy)-, CHEMBL456, Kyselina 4-(2-(1-butenyl)karbonyl)-2,3-dichlorfenoxyoctova [Czech], ETACRYNIC ACID [JAN], ETHACRYNIC ACID [MI], 58-54-8 (free acid), ETHACRYNIC ACID [HSDB], ETHACRYNIC ACID [USAN], MLS000069535, MLS002701928, [4-(2-Methylenebutyryl)-2,3-dichlorophenoxy]acetic acid, DTXCID205257, ETACRYNIC ACID [MART.], ETHACRYNIC ACID [VANDF], Kyselina 4-(2-(1-butenyl)karbonyl)-2,3-dichlorfenoxyoctova, ETACRYNIC ACID [WHO-DD], [2,3-Dichloro-4-(2-methylene-1-oxobutyl)phenoxy]acetic acid, Ethacrinic acid, ETACRYNIC ACID [EP IMPURITY], ETACRYNIC ACID [EP MONOGRAPH], ETHACRYNIC ACID [ORANGE BOOK], NSC624008, ETHACRYNIC ACID [USP MONOGRAPH], CAS-58-54-8, NCGC00016260-05, SMR000058600, Ethacryinic Acid, Ethacrynic acid (USAN:USP), ETACRYNIC ACID (MART.), Acide etacrynique (INN-French), Acido etacrinico (INN-Spanish), Acidum etacrynicum (INN-Latin), Ethacrynic acid [USAN:BAN], [2,3-dichloro-4-(2-methylenebutanoyl)phenoxy]acetic acid, 2,3-DICHLORO-4-(2-METHYLENEBUTYRYL)PHENOXY)ACETATE, 4-(METHYLENEBUTYRYL)-2,3-DICHLOROPHENOXY)ACETIC ACID, Acetic acid, [2,3-dichloro-4-(2-methylenebutyryl)phenoxy]-, ETACRYNIC ACID (EP IMPURITY), ETACRYNIC ACID (EP MONOGRAPH), 2-(2,3-DICHLORO-4-(2-METHYLENE-1-OXOBUTYL)PHENOXY)ACETIC ACID, Acid, Ethacrinic, Acid, Ethacrynic, ETHACRYNIC ACID (USP MONOGRAPH), Ethacrynic acid (USP), SR-01000003010, (2,3-Dichloro-4-(2-ethylacryloyl)phenoxy)acetic acid, [2,3-Dichloro-4-(2-ethylacryloyl)phenoxy]acetic acid, UNII-M5DP350VZV, (2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy)acetic acid, Etacrynsaure, Crinuril, 2-(2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy)acetic acid, etacrynic-acid, 1gsf, 2gss, Prestwick_671, MFCD00056693, REDMAX, Opera_ID_61, Spectrum_000813, Prestwick0_000259, Prestwick1_000259, Prestwick2_000259, Prestwick3_000259, Spectrum2_000097, Spectrum3_000425, Spectrum4_000544, Spectrum5_000680, E0526, bmse000134, Ethacrynic acid (Standard), SCHEMBL26353, BSPBio_000078, BSPBio_002010, KBioGR_001207, KBioSS_001293, MLS002548854, DivK1c_000900, Etacrynic acid (JP17/INN), SPECTRUM1500287, SPBio_000054, SPBio_002297, 2,3-Dichloro-4-(2-methylenebutyryl)phenoxyacetic acid, BPBio1_000086, GTPL7179, HMS502M22, HY-B1640R, KBio1_000900, KBio2_001293, KBio2_003861, KBio2_006429, KBio3_001230, C03CC01, NINDS_000900, 2-[2,3-dichloro-4-(2-methylenebutanoyl)phenoxy]acetic acid, GLXC-02567, HMS1568D20, HMS1920M16, HMS2089N17, HMS2091D17, HMS2095D20, HMS3259G03, HMS3712D20, Pharmakon1600-01500287, HY-B1640, Ethacrynic acid, >=97% (HPLC), Tox21_110335, Tox21_201102, BDBM50186231, CCG-38915, NSC757026, s5561, WLN: QV1OR BG CG DVY2&U1, GST Inhibitor-2 (Ethacrynic acid)), AKOS003404732, Tox21_110335_1, DB00903, FE22848, KS-1453, NC00450, NSC-757026, IDI1_000900, METHYLENEBUTYRL PHENOXYACETIC ACID, NCGC00016260-01, NCGC00016260-02, NCGC00016260-03, NCGC00016260-04, NCGC00016260-06, NCGC00016260-07, NCGC00016260-08, NCGC00016260-09, NCGC00016260-10, NCGC00016260-11, NCGC00016260-13, NCGC00022601-03, NCGC00022601-04, NCGC00022601-05, NCGC00258654-01, NCI60_041898, SBI-0051374.P003, DB-053221, AB00051988, CS-0013591, NS00009284, A51097, D00313, AB00051988-19, AB00051988_20, Q418571, SR-01000003010-2, SR-01000003010-3, (4-(methylenebutyryl)-2,3-dichlorophenoxy)acetic acid, BRD-K63630713-001-05-0, BRD-K63630713-001-15-9, BRD-K63630713-001-25-8, [2,3-Dichloro-4-(2-ethylacryloyl)phenoxy]acetic acid #, Acetic acid,3-dichloro-4-(2-methylenebutyryl)phenoxy]-, Z1590781983, (4-(2-METHYLENEBUTYRL)2,3-DICHLOROPHENOXY)ACETIC ACID, 2,3-DICHLORO-4-(2-METHYLENEBUTYRL)PHENOXY ACETIC ACID, Acetic acid,3-dichloro-4-(2-methylene-1-oxobutyl)phenoxy]-, Ethacrynic acid, European Pharmacopoeia (EP) Reference Standard, Ethacrynic acid, United States Pharmacopeia (USP) Reference Standard, (2,3-DICHLORO-4-(2-METHYLENE-1-OXOBUTYL)PHENOXY)-ACETIC ACID, Etacrynic acid for system suitability, European Pharmacopoeia (EP) Reference Standard, 2-[2,3-Dichloro-4-(2-methylene-1-oxobutyl)phenoxy]acetic acid, [4-(2-Methylenebutyryl)-2,3-dichlorophenoxy]acetic acid, Crinuril, 200-384-1 |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 370.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P09211, P08263, Q14376, n.a., O60760, P02545, P46063, P42858, Q16665, P16473, P10636, P51450, P00352, Q962Y6, Q9F4F7, Q194T2, Q03164, O97447, P15917, P04637, Q13315, Q6W5P4, P11712, Q16236, Q92830, Q8WTS1, O60240, P03070, Q96QE3, Q96KQ7, P11473, P19793, P10828, Q9UNA4, Q96RI1, O89049, P49798, P10275, Q9Y253, Q03181, P37231, P84022, P08659, P04150, P19224, O60656, P22309, P07943, P25094, P11021, O75874, O35956, O75496, P19838, Q9HC16, Q99700, Q14191, P10145, Q13526, P51449, Q9NUW8, Q9NPD5, Q9Y6L6, Q03431, Q9NR56, P53350, P63092, O95342, Q92887, O15438, O15439, P78417, P09467, Q16762, Q7BGE6, P61604, P0A6F5, P08684, P10635, P0DTD1, P52564, P04792, P05412 |
| Iupac Name | 2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetic acid |
| Prediction Hob | 1.0 |
| Target Id | NPT5009, NPT5689, NPT5690, NPT5691, NPT483, NPT47, NPT1197, NPT211, NPT210, NPT51, NPT94, NPT539, NPT524, NPT1416, NPT212, NPT612, NPT1249, NPT1691 |
| Xlogp | 3.8 |
| Molecular Formula | C13H12Cl2O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AVOLMBLBETYQHX-UHFFFAOYSA-N |
| Fcsp3 | 0.2307692307692307 |
| Logs | -3.683 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.988 |
| Compound Name | Ethacrynic Acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 302.011 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 302.011 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 303.13 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9637584105263155 |
| Inchi | InChI=1S/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) |
| Smiles | CCC(=C)C(=O)C1=C(C(=C(C=C1)OCC(=O)O)Cl)Cl |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Centella Asiatica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all