Florfenicol

Basic Info

FADB-China IDC0328
Substance NameChloramphenicol
Substance Chinese Name氯霉素类药物
Molecular NameFlorfenicol
Molecular Chinese Name氟甲砜霉素
2D StructureNo image
CAS Number73231-34-2
PubChem CID114811
FormulaC12H14Cl2FNO4S
IUPAC Name2,2-dichloro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide
InChI KeyAYIRNRDRBQJXIF-NXEZZACHSA-N
InChIInChI=1S/C12H14Cl2FNO4S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-15)16-12(18)11(13)14/h2-5,9-11,17H,6H2,1H3,(H,16,18)/t9-,10-/m1/s1
Canonical SMILES

CS(=O)(=O)C1=CC=C(C=C1)C(C(CF)NC(=O)C(Cl)Cl)O

Isomeric SMILES

CS(=O)(=O)C1=CC=C(C=C1)[C@H]([C@@H](CF)NC(=O)C(Cl)Cl)O

CFM-ID 3.0URL Link
Related linksDining
Addition PurposesSterilization, Antiseptic
Molecular Synonyms
        
            Florfenicol
        
            73231-34-2
        
            Nuflor
        
            Sch-25298
        
            (-)-Florfenicol
        
            76639-94-6
        
            Nuflor gold
        
            Sch 25298
        
            Florphenicol
        
            Aquafen
Data UploaderShuyu Ouyang
Update DateAug 12, 2019 10:41

Properties

Property NameProperty Value
Molecular Weight358.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Complexity447
Monoisotopic Mass357.0004627
Exact Mass357.0004627
XLogP0.8
Formal Charge0
Heavy Atom Count21
Defined Atom Stereocenter Count2
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+0.9437
Human Intestinal AbsorptionHIA+0.9767
Caco-2 PermeabilityCaco2-0.6179
P-glycoprotein SubstrateNon-substrate0.7405
P-glycoprotein InhibitorNon-inhibitor0.9421
Non-inhibitor0.9666
Renal Organic Cation TransporterNon-inhibitor0.9225
Distribution
Subcellular localizationMitochondria0.6070
Metabolism
CYP450 2C9 SubstrateNon-substrate0.6049
CYP450 2D6 SubstrateNon-substrate0.8078
CYP450 3A4 SubstrateNon-substrate0.5388
CYP450 1A2 InhibitorNon-inhibitor0.9046
CYP450 2C9 InhibitorNon-inhibitor0.9071
CYP450 2D6 InhibitorNon-inhibitor0.9231
CYP450 2C19 InhibitorNon-inhibitor0.9026
CYP450 3A4 InhibitorNon-inhibitor0.8308
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8681
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9973
Non-inhibitor0.9057
AMES ToxicityNon AMES toxic0.7521
CarcinogensNon-carcinogens0.6382
Fish ToxicityHigh FHMT0.5644
Tetrahymena Pyriformis ToxicityHigh TPT0.5901
Honey Bee ToxicityLow HBT0.6486
BiodegradationNot ready biodegradable0.8732
Acute Oral ToxicityIII0.5858
Carcinogenicity (Three-class)Non-required0.6826

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.5258LogS
Caco-2 Permeability0.4988LogPapp, cm/s
Rat Acute Toxicity2.3560LD50, mol/kg
Fish Toxicity1.8001pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.2021pIGC50, 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)
FADB-China ID F0089
Food Image No Pictures
Food Name Hog casing
Food Chinese Name 猪肠衣
Food Type Processed food
References List of non-edible substances that may be illegally added in food (fourth batch)
FADB-China ID F0090
Food Image No Pictures
Food Name Honey
Food Chinese Name 蜂蜜
Food Type 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

Thiamphenicol		 

DrugBank, CAC Veterinary Drug, ToxCast & Tox21 Chemicals

Link

References

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