Hydrochlorothiazide

Basic Info

FADB-China IDC0546
Substance NameDiuretics
Substance Chinese Name利尿剂
Molecular NameHydrochlorothiazide
Molecular Chinese Name氢氯噻嗪
2D StructureNo image
CAS Number58-93-5
PubChem CID3639
FormulaC7H8ClN3O4S2
IUPAC Name6-chloro-1,1-dioxo-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide
InChI KeyJZUFKLXOESDKRF-UHFFFAOYSA-N
InChIInChI=1S/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)
Canonical SMILES

C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl

Isomeric SMILES

C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl

CFM-ID 3.0URL Link
Related linksProcessing
Addition PurposesEnhance health care function
Molecular Synonyms
        
            Hydrochlorothiazide
        
            58-93-5
        
            HCTZ
        
            Esidrix
        
            Oretic
        
            Dichlotiazid
        
            Hidrotiazida
        
            Hydrochlorthiazide
        
            Hypothiazide
        
            Hydrochlorothiazid
Data UploaderShuyu Ouyang
Update DateJul 25, 2019 20:46

Properties

Property NameProperty Value
Molecular Weight297.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count1
Complexity494
Monoisotopic Mass296.9644758
Exact Mass296.9644758
XLogP-0.1
Formal Charge0
Heavy Atom Count17
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count1

ADMET

Model Result Probability
Absorption
Blood-Brain BarrierBBB-0.9659
Human Intestinal AbsorptionHIA+0.9202
Caco-2 PermeabilityCaco2-0.8956
P-glycoprotein SubstrateNon-substrate0.6533
P-glycoprotein InhibitorNon-inhibitor0.8624
Non-inhibitor0.8688
Renal Organic Cation TransporterNon-inhibitor0.8416
Distribution
Subcellular localizationLysosome0.5370
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7664
CYP450 2D6 SubstrateNon-substrate0.8333
CYP450 3A4 SubstrateNon-substrate0.6217
CYP450 1A2 InhibitorNon-inhibitor0.9401
CYP450 2C9 InhibitorNon-inhibitor0.9071
CYP450 2D6 InhibitorNon-inhibitor0.9252
CYP450 2C19 InhibitorNon-inhibitor0.9025
CYP450 3A4 InhibitorNon-inhibitor0.9569
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9036
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9576
Non-inhibitor0.9135
AMES ToxicityNon AMES toxic0.9133
CarcinogensNon-carcinogens0.7986
Fish ToxicityHigh FHMT0.5204
Tetrahymena Pyriformis ToxicityHigh TPT0.8323
Honey Bee ToxicityLow HBT0.7671
BiodegradationNot ready biodegradable0.9964
Acute Oral ToxicityIII0.7809
Carcinogenicity (Three-class)Non-required0.6937

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.6823LogS
Caco-2 Permeability-0.0597LogPapp, cm/s
Rat Acute Toxicity2.0666LD50, mol/kg
Fish Toxicity1.8355pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.5073pIGC50, ug/L

Related Foods

FADB-China ID F0142
Food Image No Pictures
Food Name Plant food supplements
Food Chinese Name 植物食品补充剂
Food Type Processed food
References Adulteration of Dietary Supplements by the Illegal Addition of Synthetic Drugs: A Review

Potential Illegal Additives

ID Structure Name Source PubChem Link


No Image

Methyclothiazide		 

DrugBank, ToxCast & Tox21 Chemicals

Link


No Image

Trichlormethiazide		 

DrugBank, ToxCast & Tox21 Chemicals

Link


No Image

6-CHLORO-3-(DICHLOROMETHYL)-3,4-DIHYDRO-2H-1,2,4-BENZOTHIADIAZINE-7-SULFONAMIDE 1,1-DIOXIDE		 

DrugBank, ToxCast & Tox21 Chemicals

Link

References

TitleDOI/PubMed/ISSN
Simultaneous Determination of 10 Adulterants in Antihypertensive Functional Foods Using Multi-Walled Carbon Nanotubes-Dispersive Solid-Phase Extraction Coupled with High Performance Liquid Chromatography. 25840433
Adulteration of Dietary Supplements by the Illegal Addition of Synthetic Drugs: A Review