Chlortetracycline

Basic Info

FADB-China IDC0334
Substance NameTetracycline
Substance Chinese Name四环素类药物
Molecular NameChlortetracycline
Molecular Chinese Name金霉素
2D StructureNo image
CAS Number57-62-5
PubChem CID54675777
FormulaC22H23ClN2O8
IUPAC Name(4S,4aS,5aS,6S,12aR)-7-chloro-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
InChI KeyDHPRQBPJLMKORJ-XRNKAMNCSA-N
InChIInChI=1S/C22H23ClN2O8/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21/h4-5,7-8,15,26-27,30,32-33H,6H2,1-3H3,(H2,24,31)/t7-,8-,15-,21-,22-/m0/s1
Canonical SMILES

CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C(C=CC(=C41)Cl)O)O)O)O)C(=O)N)N(C)C)O

Isomeric SMILES

C[C@@]1([C@H]2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C(C=CC(=C41)Cl)O)O)O)O)C(=O)N)N(C)C)O

CFM-ID 3.0URL Link
Related linksDining
Addition PurposesSterilization, Antiseptic
Molecular Synonyms
        
            Chlortetracycline
        
            7-Chlorotetracycline
        
            57-62-5
        
            Clortetraciclina
        
            Chlortetracyclinum
        
            AUREOMYCIN
        
            UNII-WCK1KIQ23Q
        
            WCK1KIQ23Q
        
            Aureomykoin
        
            Chlorotetracycline
Data UploaderShuyu Ouyang
Update DateAug 12, 2019 10:43

Properties

Property NameProperty Value
Molecular Weight478.9
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count9
Rotatable Bond Count2
Complexity1010
Monoisotopic Mass478.1142934
Exact Mass478.1142934
XLogP-1.3
Formal Charge0
Heavy Atom Count33
Defined Atom Stereocenter Count5
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-0.9707
Human Intestinal AbsorptionHIA+0.8224
Caco-2 PermeabilityCaco2+0.6302
P-glycoprotein SubstrateSubstrate0.7841
P-glycoprotein InhibitorNon-inhibitor0.8316
Non-inhibitor0.7581
Renal Organic Cation TransporterNon-inhibitor0.9376
Distribution
Subcellular localizationMitochondria0.7786
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7968
CYP450 2D6 SubstrateNon-substrate0.8771
CYP450 3A4 SubstrateSubstrate0.6961
CYP450 1A2 InhibitorNon-inhibitor0.9046
CYP450 2C9 InhibitorNon-inhibitor0.9071
CYP450 2D6 InhibitorNon-inhibitor0.9231
CYP450 2C19 InhibitorNon-inhibitor0.9025
CYP450 3A4 InhibitorNon-inhibitor0.8734
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.5745
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9956
Non-inhibitor0.6021
AMES ToxicityNon AMES toxic0.8911
CarcinogensNon-carcinogens0.9182
Fish ToxicityHigh FHMT0.9938
Tetrahymena Pyriformis ToxicityHigh TPT0.9846
Honey Bee ToxicityLow HBT0.6779
BiodegradationNot ready biodegradable1.0000
Acute Oral ToxicityIII0.5284
Carcinogenicity (Three-class)Non-required0.6484

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.9039LogS
Caco-2 Permeability0.7737LogPapp, cm/s
Rat Acute Toxicity2.1711LD50, mol/kg
Fish Toxicity0.8042pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.6815pIGC50, ug/L

Related Foods

FADB-China ID F0088
Food Image No Pictures
Food Name Raw aquatic products
Food Chinese Name 生食水产品
Food Type Non-processed food
References List of non-edible substances that may be illegally added in food (fourth batch)

Potential Illegal Additives

ID Structure Name Source PubChem Link


No Image

Clomocycline		 

DrugBank

Link

References

TitleDOI/PubMed/ISSN
List of non-edible substances that may be illegally added in food (fourth batch)