7-Aminocoumarin
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Basic Info
| FADB-China ID | C0220 |
| Substance Name | Fluorescent whitening substance |
| Substance Chinese Name | 荧光增白物质 |
| Molecular Name | 7-Aminocoumarin |
| Molecular Chinese Name | 7-氨基香豆素 |
| 2D Structure | |
| CAS Number | 19063-57-1 |
| PubChem CID | 189055 |
| Formula | C9H7NO2 |
| IUPAC Name | 7-aminochromen-2-one |
| InChI Key | RRHXPUCIXLAHIY-UHFFFAOYSA-N |
| InChI | InChI=1S/C9H7NO2/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5H,10H2 |
| Canonical SMILES | C1=CC(=CC2=C1C=CC(=O)O2)N |
| Isomeric SMILES | C1=CC(=CC2=C1C=CC(=O)O2)N |
| CFM-ID 3.0 | URL Link |
| Related links | Processing, Circulation |
| Addition Purposes | Improve color |
| Molecular Synonyms |
7-Aminocoumarin
19063-57-1
7-Amino-2H-1-benzopyran-2-one
7-amino-2h-chromen-2-one
UNII-GIG3W0095R
GIG3W0095R
2H-1-Benzopyran-2-one,7-amino-
7-aminochromen-2-one
AC1L4NZ2
2H-1-Benzopyran-2-one, 7-amino-
|
| Data Uploader | Shuyu Ouyang |
| Update Date | Aug 12, 2019 10:25 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 161.16 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 0 |
| Complexity | 225 |
| Monoisotopic Mass | 161.047678469 |
| Exact Mass | 161.047678469 |
| XLogP | 1.3 |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| 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+ | 0.9070 |
| Human Intestinal Absorption | HIA+ | 0.9757 |
| Caco-2 Permeability | Caco2+ | 0.6612 |
| P-glycoprotein Substrate | Non-substrate | 0.7947 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8686 |
| Non-inhibitor | 0.9055 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8561 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.6288 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8189 |
| CYP450 2D6 Substrate | Non-substrate | 0.7865 |
| CYP450 3A4 Substrate | Non-substrate | 0.6634 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.8649 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8604 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8104 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6215 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.5829 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7404 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8876 |
| Non-inhibitor | 0.9135 | |
| AMES Toxicity | Non AMES toxic | 0.9075 |
| Carcinogens | Non-carcinogens | 0.8962 |
| Fish Toxicity | High FHMT | 0.6615 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8775 |
| Honey Bee Toxicity | High HBT | 0.5065 |
| Biodegradation | Not ready biodegradable | 0.6855 |
| Acute Oral Toxicity | III | 0.6392 |
| Carcinogenicity (Three-class) | Warning | 0.4946 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -3.8963 | LogS |
| Caco-2 Permeability | 1.3524 | LogPapp, cm/s |
| Rat Acute Toxicity | 2.0990 | LD50, mol/kg |
| Fish Toxicity | 1.3382 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.4317 | pIGC50, ug/L |
Related Foods
| FADB-China ID | F0083 |
| Food Image |  |
| Food Name | Agaricus bisporus |
| Food Chinese Name | 双孢蘑菇 |
| Food Type | Non-processed food |
| References | List of non-edible substances that may be illegally added in food (fourth batch) |
| FADB-China ID | F0084 |
| Food Image |  |
| Food Name | Enokitake |
| Food Chinese Name | 金针菇 |
| Food Type | Non-processed food |
| References | List of non-edible substances that may be illegally added in food (fourth batch) |
| FADB-China ID | F0085 |
| Food Image |  |
| Food Name | Pleurotus nebrodensis |
| Food Chinese Name | 白灵菇 |
| Food Type | Non-processed food |
| References | List of non-edible substances that may be illegally added in food (fourth batch) |
| FADB-China ID | F0086 |
| Food Image |  |
| Food Name | Flour |
| Food Chinese Name | 面粉 |
| 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 |
|---|---|---|---|---|
Coumarin |
ToxCast & Tox21 Chemicals, OpenFoodTox, DrugBank, HPV EPA Chemicals, ToxinDB, T3DB, IARC Carcinogens Group 3 |
Link |
||
7-AMINO-4-METHYL-CHROMEN-2-ONE |
DrugBank |
Link |
||
2H-1-BENZOPYRAN-2-ONE |
ToxCast & Tox21 Chemicals, OpenFoodTox, DrugBank, HPV EPA Chemicals, ToxinDB, T3DB, IARC Carcinogens Group 3 |
Link |