2-Phenylphenol
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Basic Info
| FADB-China ID | C0052 |
| Substance Name | Preservative |
| Substance Chinese Name | 防腐剂 |
| Molecular Name | 2-Phenylphenol |
| Molecular Chinese Name | 2-苯基苯酚 |
| 2D Structure | |
| CAS Number | 90-43-7 |
| PubChem CID | 7017 |
| Formula | C12H10O |
| IUPAC Name | 2-phenylphenol |
| InChI Key | LLEMOWNGBBNAJR-UHFFFAOYSA-N |
| InChI | InChI=1S/C12H10O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9,13H |
| Canonical SMILES | C1=CC=C(C=C1)C2=CC=CC=C2O |
| Isomeric SMILES | C1=CC=C(C=C1)C2=CC=CC=C2O |
| CFM-ID 3.0 | URL Link |
| Related links | Transportation, Processing, Circulation |
| Addition Purposes | Antiseptic |
| Molecular Synonyms |
2-Phenylphenol
2-Hydroxybiphenyl
90-43-7
Biphenyl-2-ol
2-Biphenylol
O-Hydroxybiphenyl
2-Hydroxydiphenyl
O-Hydroxydiphenyl
Phenylphenol
O-PHENYLPHENOL
|
| Data Uploader | Shuyu Ouyang |
| Update Date | Jul 25, 2019 20:46 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 170.21 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 1 |
| Complexity | 149 |
| Monoisotopic Mass | 170.073164942 |
| Exact Mass | 170.073164942 |
| XLogP | 3.1 |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| 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+ | 0.9459 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.9127 |
| P-glycoprotein Substrate | Non-substrate | 0.7749 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8914 |
| Non-inhibitor | 0.9499 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8475 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8971 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7297 |
| CYP450 2D6 Substrate | Non-substrate | 0.8420 |
| CYP450 3A4 Substrate | Non-substrate | 0.6973 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.8690 |
| CYP450 2C9 Inhibitor | Inhibitor | 0.6231 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9473 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.8429 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9628 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.7255 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9087 |
| Non-inhibitor | 0.8603 | |
| AMES Toxicity | Non AMES toxic | 0.9325 |
| Carcinogens | Non-carcinogens | 0.7817 |
| Fish Toxicity | High FHMT | 0.9677 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9884 |
| Honey Bee Toxicity | High HBT | 0.7398 |
| Biodegradation | Not ready biodegradable | 0.7893 |
| Acute Oral Toxicity | III | 0.8400 |
| Carcinogenicity (Three-class) | Non-required | 0.5193 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -2.9306 | LogS |
| Caco-2 Permeability | 1.7139 | LogPapp, cm/s |
| Rat Acute Toxicity | 1.9614 | LD50, mol/kg |
| Fish Toxicity | 0.6640 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.2152 | pIGC50, ug/L |
Related Foods
| FADB-China ID | F0058 |
| Food Image |  |
| Food Name | Pickles |
| Food Chinese Name | 渍菜（泡菜等） |
| Food Type | Processed food |
| References | List of food additives that may be easily abused in food (first batch) |
| FADB-China ID | F0060 |
| Food Image |  |
| Food Name | Fruit jelly |
| Food Chinese Name | 水果冻 |
| Food Type | Non-processed food |
| References | List of food additives that may be easily abused in food (first batch) |
| FADB-China ID | F0061 |
| Food Image |  |
| Food Name | Peptone |
| Food Chinese Name | 蛋白冻 |
| Food Type | Processed food |
| References | List of food additives that may be easily abused in food (first batch) |
| FADB-China ID | F0062 |
| Food Image |  |
| Food Name | Pastry |
| Food Chinese Name | 面点 |
| Food Type | Processed food |
| References | List of food additives that may be easily abused in food (first batch) |
| FADB-China ID | F0063 |
| Food Image |  |
| Food Name | Mooncake |
| Food Chinese Name | 月饼 |
| Food Type | Processed food |
| References | List of food additives that may be easily abused in food (first batch) |
Potential Illegal Additives
| ID | Structure | Name | Source | PubChem Link |
|---|---|---|---|---|
Sodium 2-Biphenylate |
FRCD |
Link |
||
4-Bromobiphenyl |
ToxCast & Tox21 Chemicals, OpenFoodTox, IARC Carcinogens Group 2A, National Health Commission of the People's Republic of China, HPV EPA Chemicals, T3DB |
Link |
||
4-Methyl-1,1'-biphenyl |
FRCD |
Link |
||
Biphenyl-2,3-Diol |
DrugBank |
Link |
||
2'-Chloro-Biphenyl-2,3-Diol |
DrugBank |
Link |
||
2-Chlorobiphenyl |
HPV EPA Chemicals, National Health Commission of the People's Republic of China, T3DB, IARC Carcinogens Group 1 |
Link |
||
3-Chlorobiphenyl |
HPV EPA Chemicals, National Health Commission of the People's Republic of China, T3DB, IARC Carcinogens Group 1 |
Link |
||
4-Chlorobiphenyl |
HPV EPA Chemicals, National Health Commission of the People's Republic of China, T3DB, ToxCast & Tox21 Chemicals, IARC Carcinogens Group 1 |
Link |
||
4-Methylbiphenyl |
FRCD |
Link |
||
4-Phenylphenol |
FRCD |
Link |
||
Aroclor 1221 |
HPV EPA Chemicals, National Health Commission of the People's Republic of China, T3DB, IARC Carcinogens Group 1 |
Link |
||
2-Monobromobiphenyl |
T3DB |
Link |
||
3-Monobromobiphenyl |
HPV EPA Chemicals, IARC Carcinogens Group 2A, T3DB, ToxCast & Tox21 Chemicals |
Link |
||
4-Monobromobiphenyl |
ToxCast & Tox21 Chemicals, OpenFoodTox, IARC Carcinogens Group 2A, National Health Commission of the People's Republic of China, HPV EPA Chemicals, T3DB |
Link |
||
3-Aminobiphenyl |
T3DB |
Link |
||
4-METHYLBIPHENYL |
FRCD |
Link |
||
Isobutyrophenetidide |
FRCD |
Link |
||
O-Aminobiphenyl |
OECD HPV Chemicals, ToxCast & Tox21 Chemicals |
Link |
||
3-Phenylphenol |
ToxCast & Tox21 Chemicals |
Link |
||
Biphenyl |
FRCD |
Link |
||
4-Aminobiphenyl |
HPV EPA Chemicals, T3DB, ToxCast & Tox21 Chemicals, IARC Carcinogens Group 1 |
Link |