Benzoic acid
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Basic Info
| FADB-China ID | C0058 |
| Substance Name | Preservative |
| Substance Chinese Name | 防腐剂 |
| Molecular Name | Benzoic acid |
| Molecular Chinese Name | 苯甲酸 |
| 2D Structure | |
| CAS Number | 65-85-0 |
| PubChem CID | 243 |
| Formula | C7H6O2 |
| IUPAC Name | Benzoic acid |
| InChI Key | WPYMKLBDIGXBTP-UHFFFAOYSA-N |
| InChI | InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9) |
| Canonical SMILES | C1=CC=C(C=C1)C(=O)O |
| Isomeric SMILES | C1=CC=C(C=C1)C(=O)O |
| CFM-ID 3.0 | URL Link |
| Related links | Transportation, Processing, Circulation |
| Addition Purposes | Antiseptic |
| Molecular Synonyms |
Benzoic acid
65-85-0
Dracylic acid
Carboxybenzene
Benzeneformic acid
Phenylformic acid
Benzenemethanoic acid
Phenylcarboxylic acid
Retardex
Benzenecarboxylic acid
|
| Data Uploader | Shuyu Ouyang |
| Update Date | Aug 12, 2019 09:40 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 122.12 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Complexity | 104 |
| Monoisotopic Mass | 122.036779433 |
| Exact Mass | 122.036779433 |
| XLogP | 1.9 |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| 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+ | 0.9557 |
| Human Intestinal Absorption | HIA+ | 0.9886 |
| Caco-2 Permeability | Caco2+ | 0.9187 |
| P-glycoprotein Substrate | Non-substrate | 0.8494 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9914 |
| Non-inhibitor | 0.9941 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9136 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6419 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8003 |
| CYP450 2D6 Substrate | Non-substrate | 0.9672 |
| CYP450 3A4 Substrate | Non-substrate | 0.8374 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8532 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9861 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9570 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9878 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9822 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9863 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9708 |
| Non-inhibitor | 0.9882 | |
| AMES Toxicity | Non AMES toxic | 0.9923 |
| Carcinogens | Non-carcinogens | 0.6024 |
| Fish Toxicity | High FHMT | 0.7212 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8716 |
| Honey Bee Toxicity | High HBT | 0.7230 |
| Biodegradation | Ready biodegradable | 0.8983 |
| Acute Oral Toxicity | III | 0.8104 |
| Carcinogenicity (Three-class) | Non-required | 0.7497 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -1.5012 | LogS |
| Caco-2 Permeability | 1.8481 | LogPapp, cm/s |
| Rat Acute Toxicity | 1.7896 | LD50, mol/kg |
| Fish Toxicity | 2.5602 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.4980 | 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 |
|---|---|---|---|---|
Guanidinium benzoate |
FRCD |
Link |
||
Sodium benzoate |
FRCD |
Link |
||
Potassium benzoate |
FRCD |
Link |
||
Calcium benzoate |
FRCD |
Link |
||
Mercuric Benzoate |
FRCD, T3DB |
Link |
||
Calcium Benzoate |
FRCD |
Link |
||
Potassium Benzoate |
FRCD |
Link |
||
Sodium Benzoate |
FRCD |
Link |
||
Ammonium Benzoate |
FRCD |
Link |
||
Benzoate |
FRCD |
Link |
||
Copper benzoate |
T3DB |
Link |
||
Ammonium benzoate |
FRCD |
Link |
||
Benzoic acid, zinc salt |
HPV EPA Chemicals |
Link |
||
Aluminum benzoate |
HPV EPA Chemicals |
Link |
||
Benzoate |
FRCD |
Link |
||
SODIUM BENZOATE |
FRCD |
Link |
||
Benzoic acid, barium salt |
HPV EPA Chemicals |
Link |
||
Benzoic acid, cadmium salt |
HPV EPA Chemicals |
Link |
||
Benzyl alcohol |
FRCD |
Link |
||
Benzaldehyde |
FRCD |
Link |
||
Methyl benzoate |
FRCD |
Link |
||
2-Chlorobenzoic acid |
FRCD |
Link |
||
Salicylic acid |
OpenFoodTox, ToxCast & Tox21 Chemicals, DrugBank, HPV EPA Chemicals, ToxinDB, T3DB |
Link |
||
3-Hydroxybenzoic acid |
FRCD |
Link |
||
4-Chlorobenzoic acid |
DrugBank, T3DB, OpenFoodTox, ToxCast & Tox21 Chemicals |
Link |
||
2-Aminobenzoic Acid |
ToxCast & Tox21 Chemicals, DEA Chemicals, DrugBank, HPV EPA Chemicals, CAC Veterinary Drug, T3DB, IARC Carcinogens Group 3 |
Link |
||
P-Hydroxybenzoic Acid |
FRCD |
Link |
||
4-Aminobenzoic Acid |
FRCD |
Link |
||
Mercuribenzoic Acid |
DrugBank |
Link |
||
Gabaculine |
DrugBank |
Link |
||
4-hydroxybenzoate |
ToxinDB |
Link |
||
Salicylic Acid |
OpenFoodTox, ToxCast & Tox21 Chemicals, DrugBank, HPV EPA Chemicals, ToxinDB, T3DB |
Link |
||
Benzyl Alcohol |
FRCD |
Link |
||
4-Hydroxybenzoic Acid |
FRCD |
Link |
||
Methyl Benzoate |
FRCD |
Link |
||
3-Hydroxybenzoic Acid |
FRCD |
Link |
||
P-AMINOBENZOIC ACID |
FRCD |
Link |
||
BENZALDEHYDE |
FRCD |
Link |
||
BENZYL ALCOHOL |
FRCD |
Link |
||
4-HYDROXYBENZOIC ACID |
FRCD |
Link |
||
3-HYDROXYBENZOIC ACID |
FRCD |
Link |
||
METHYL BENZOATE |
FRCD |
Link |
||
2-Thiosalicylic acid |
ToxCast & Tox21 Chemicals |
Link |
||
M-Toluic acid |
HPV EPA Chemicals, OECD HPV Chemicals, ToxCast & Tox21 Chemicals |
Link |
||
P-Toluic acid |
HPV EPA Chemicals, OECD HPV Chemicals, ToxCast & Tox21 Chemicals |
Link |
||
4-bromobenzoic acid |
FRCD |
Link |
||
3-Chlorobenzoic acid |
ToxCast & Tox21 Chemicals |
Link |
||
4-Hydroxybenzoic acid |
FRCD |
Link |
||
6-Aminobenzoic Acid |
ToxCast & Tox21 Chemicals, DEA Chemicals, DrugBank, HPV EPA Chemicals, CAC Veterinary Drug, T3DB, IARC Carcinogens Group 3 |
Link |
||
4-Chlorobenzoic Acid |
DrugBank, T3DB, OpenFoodTox, ToxCast & Tox21 Chemicals |
Link |
||
2-Aminobenzoic acid |
ToxCast & Tox21 Chemicals, DEA Chemicals, DrugBank, HPV EPA Chemicals, CAC Veterinary Drug, T3DB, IARC Carcinogens Group 3 |
Link |