Sulfanilamide
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Basic Info
| FADB-China ID | C0224 |
| Substance Name | Antibiotics |
| Substance Chinese Name | 抗生素 |
| Molecular Name | Sulfanilamide |
| Molecular Chinese Name | 磺胺 |
| 2D Structure | |
| CAS Number | 63-74-1 |
| PubChem CID | 5333 |
| Formula | C6H8N2O2S |
| IUPAC Name | 4-aminobenzenesulfonamide |
| InChI Key | FDDDEECHVMSUSB-UHFFFAOYSA-N |
| InChI | InChI=1S/C6H8N2O2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10) |
| Canonical SMILES | C1=CC(=CC=C1N)S(=O)(=O)N |
| Isomeric SMILES | C1=CC(=CC=C1N)S(=O)(=O)N |
| CFM-ID 3.0 | URL Link |
| Related links | Dining |
| Addition Purposes | Sterilization, Antiseptic |
| Molecular Synonyms |
Sulfanilamide
4-Aminobenzenesulfonamide
63-74-1
Sulphanilamide
Sulfamine
Sulfonylamide
P-Aminobenzenesulfonamide
Sulfonamide
Bacteramid
Sulphonamide
|
| Data Uploader | MinQing Cai |
| Update Date | Aug 02, 2019 13:38 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 172.21 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 1 |
| Complexity | 211 |
| Monoisotopic Mass | 172.03064868 |
| Exact Mass | 172.03064868 |
| XLogP | -0.6 |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
ADMET
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9795 |
| Human Intestinal Absorption | HIA+ | 0.9893 |
| Caco-2 Permeability | Caco2+ | 0.5881 |
| P-glycoprotein Substrate | Non-substrate | 0.9243 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9690 |
| Non-inhibitor | 0.9313 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9254 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4423 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8093 |
| CYP450 2D6 Substrate | Non-substrate | 0.9117 |
| CYP450 3A4 Substrate | Non-substrate | 0.7625 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9045 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9418 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9478 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9025 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8891 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8059 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9432 |
| Non-inhibitor | 0.9451 | |
| AMES Toxicity | Non AMES toxic | 0.9253 |
| Carcinogens | Non-carcinogens | 0.8711 |
| Fish Toxicity | Low FHMT | 0.5365 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.5134 |
| Honey Bee Toxicity | Low HBT | 0.6811 |
| Biodegradation | Not ready biodegradable | 0.9867 |
| Acute Oral Toxicity | III | 0.7908 |
| Carcinogenicity (Three-class) | Non-required | 0.4711 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -1.4224 | LogS |
| Caco-2 Permeability | 1.0477 | LogPapp, cm/s |
| Rat Acute Toxicity | 1.6762 | LD50, mol/kg |
| Fish Toxicity | 2.1965 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.0840 | pIGC50, ug/L |
Related Foods
| FADB-China ID | F0088 |
| Food Image |  |
| 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) |