Standard Compound Records

Database Entry: cq_17604

2D-Structure

3D-Structure

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Basic Information

Name:Hydrochlorothiazide
Synonyms:Hydrochlorothiazide;3,4-Dihydrochlorothiazide;Acuretic;Aldactazide;Aldoril;Apresazide;Aquarills;Aquarius;Bremil;Caplaril;Capozide;Chlorosulthiadil;Chlorothiazide;Chlorsulfonamidodihydrobenzothiadiazine dioxide;Chlorzide;Cidrex;Dichlorosal;Dichlotiazid;Dichlotride;Diclotride;Dihydrochlorothiazid;Dihydrochlorothiazide;Dihydrochlorothiazidum;Dihydrochlorurit;Dihydrochlorurite;Dihydroxychlorothiazidum;Direma;Disalunil;Diuril;Drenol;Dyazide;Esidrex;Esidrix;Esimil;Fluvin;HCTZ;HCZ;Hidril;Hidrochlortiazid;Hidroronol;Hidrotiazida;Hydril;Hydro-Aquil;Hydro-D;Hydro-Diuril;Hydrochloro Thiazide;Hydrochlorothiazid;Hydrochlorothiazide Intensol;Hydrochlorthiazide;Hydrodiuretic;Hydrodiuril;Hydropres;Hydrosaluric;Hydrothide;Hydrozide;Hypothiazid;Hypothiazide;Hyzaar;Idrotiazide;Inderide;Ivaugan;Jen-Diril;Lopressor HCT;Lotensin HCT;Maschitt;Maxzide;Megadiuril;Microzide;Moduretic;Nefrix;Neo-codema;Neoflumen;Newtolide;Oretic;Palonyl;Panurin;Perovex;Primogyn;Prinzide;Ro-hydrazide;Ser-Ap-Es;Servithiazid;Thiaretic;Thiuretic;Thlaretic;Timolide;Unipres;Urodiazin;Vaseretic;Vetidrex;Ziac;Zide;4-chloro-10,10-dioxo-10$l^{6}-thia-7,9-diazabicyclo[4.4.0]deca-1,3,5-triene-3-sulfonamide
Molecular Weight:297.73912
Formula:C7H8ClN3O4S2
CAS:58-93-5
Isomeric SMILES:[H]N([H])S(=O)(=O)C1=C(Cl)C([H])=C2N([H])C([H])([H])N([H])S(=O)(=O)C2=C1[H]
Canonical SMILES:
InChI:InChI=1/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13)
Experimental Water Solubility:0.722 mg/mL at 25 oC [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:2.09 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):-0.07 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):-0.15 [Predicted by ALOGPS]; -0.5 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:
PubChem SID:
PubChem CID:3639
ChemIDplus:
CHEBI:
HMDB:|HMDB01928|
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:

NMR related

HMDB_EXPERIMENTAL_HNMR: HMDB01928||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1Cl971988N_AN_AN_AN_A
2S242010,11,14,211616N_AN_AN_AN_A
3S252112,13,16,221717N_AN_AN_AN_A
4O108241212N_AN_AN_AN_A
5O118241312N_AN_AN_AN_A
6O129251414N_AN_AN_AN_A
7O139251514N_AN_AN_AN_A
8N141024,1,299N_AN_AN_AN_A
9N161225,23,41111N_AN_AN_AN_A
10N151123,20,31010N_AN_AN_AN_A
11C2231916,15,7,83361.8N_AN_AN_A
12C419159,21,1744135.5N_AN_AN_A
13C4211724,19,1866128.5N_AN_AN_A
14C4221825,20,1877130.5N_AN_AN_A
15C4201615,22,1755128.5N_AN_AN_A
16C3181421,22,622124.0N_AN_AN_A
17C3171319,20,511114.5N_AN_AN_A
18H1114N_AN_A7.5N_AN_AN_A
19H2114N_AN_A7.5N_AN_AN_A
20H4316N_AN_A2.0N_AN_AN_A
21H3215N_AN_A4.0N_AN_AN_A
22H7623N_AN_A4.93N_AN_AN_A
23H8623N_AN_A4.93N_AN_AN_A
24H6518N_AN_A8.32N_AN_AN_A
25H5417N_AN_A7.0N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB01928||

C12N14 Mass data:296.964474851
C13N14 Mass data:303.987958715
C12N15 Mass data:299.95557953
C13N15 Mass data:306.979063395

Miscellanea

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