Adipic acid
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Basic Info
| FADB-China ID | C0146 |
| Substance Name | Acidity regulator |
| Substance Chinese Name | 酸度调节剂 |
| Molecular Name | Adipic acid |
| Molecular Chinese Name | 己二酸 |
| 2D Structure | |
| CAS Number | 124-04-9 |
| PubChem CID | 196 |
| Formula | C6H10O4 |
| IUPAC Name | Hexanedioic acid |
| InChI Key | WNLRTRBMVRJNCN-UHFFFAOYSA-N |
| InChI | InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10) |
| Canonical SMILES | C(CCC(=O)O)CC(=O)O |
| Isomeric SMILES | C(CCC(=O)O)CC(=O)O |
| CFM-ID 3.0 | URL Link |
| Related links | Processing |
| Addition Purposes | Adjusting acidity |
| Molecular Synonyms |
Adipic acid
Hexanedioic acid
124-04-9
Adipinic acid
Adilactetten
Acifloctin
Acinetten
Adipate
1,4-Butanedicarboxylic acid
1,6-Hexanedioic acid
|
| Data Uploader | Shuyu Ouyang |
| Update Date | Jul 25, 2019 20:46 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 146.14 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 5 |
| Complexity | 114 |
| Monoisotopic Mass | 146.0579088 |
| Exact Mass | 146.0579088 |
| XLogP | 0.1 |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| 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+ | 0.8236 |
| Human Intestinal Absorption | HIA+ | 0.5319 |
| Caco-2 Permeability | Caco2- | 0.6527 |
| P-glycoprotein Substrate | Non-substrate | 0.6784 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9847 |
| Non-inhibitor | 0.9580 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9446 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8798 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8324 |
| CYP450 2D6 Substrate | Non-substrate | 0.9075 |
| CYP450 3A4 Substrate | Non-substrate | 0.7540 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8703 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9521 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9711 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9750 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9557 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9908 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9535 |
| Non-inhibitor | 0.9633 | |
| AMES Toxicity | Non AMES toxic | 0.9132 |
| Carcinogens | Non-carcinogens | 0.8307 |
| Fish Toxicity | High FHMT | 0.7275 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9016 |
| Honey Bee Toxicity | High HBT | 0.6133 |
| Biodegradation | Ready biodegradable | 0.8681 |
| Acute Oral Toxicity | IV | 0.5938 |
| Carcinogenicity (Three-class) | Non-required | 0.7375 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -0.7576 | LogS |
| Caco-2 Permeability | 0.4043 | LogPapp, cm/s |
| Rat Acute Toxicity | 1.4221 | LD50, mol/kg |
| Fish Toxicity | 2.5273 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.7352 | pIGC50, ug/L |
Related Foods
| 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) |
Potential Illegal Additives
| ID | Structure | Name | Source | PubChem Link |
|---|---|---|---|---|
Hexanedioic Acid, Ester With 1,2-Ethanediol |
FRCD |
Link |
||
Pimelic acid |
DrugBank, HPV EPA Chemicals, ToxCast & Tox21 Chemicals |
Link |
||
Hexanedioic acid, polymer with 1,2-ethanediol |
FRCD |
Link |
||
Pimelic Acid |
DrugBank, HPV EPA Chemicals, ToxCast & Tox21 Chemicals |
Link |
||
Sodium Octanoate |
FRCD |
Link |
||
Sodium Palmitate |
FRCD |
Link |
||
97621-66-4 |
FRCD |
Link |
||
Poly(Ethylene Azelate) |
FRCD |
Link |
||
Stearic acid |
DrugBank, ToxinDB, T3DB, OpenFoodTox, ToxCast & Tox21 Chemicals |
Link |
||
Sodium stearate |
FRCD |
Link |
||
Pimelic acid, calcium salt |
FRCD |
Link |
||
Cobalt stearate |
HPV EPA Chemicals, T3DB, OpenFoodTox |
Link |
||
Magnesium caprylate |
FRCD |
Link |
||
Calcium caprylate |
FRCD |
Link |
||
Nonanedioic acid |
ToxCast & Tox21 Chemicals, OpenFoodTox, DrugBank, HPV EPA Chemicals, ToxinDB, T3DB, OECD HPV Chemicals |
Link |
||
Heptanoic acid |
OpenFoodTox, ToxCast & Tox21 Chemicals, DrugBank, HPV EPA Chemicals, ToxinDB, T3DB |
Link |
||
Nonanoic acid |
FRCD |
Link |
||
Hexadecanoic acid |
DrugBank, ToxinDB, T3DB, OpenFoodTox, ToxCast & Tox21 Chemicals |
Link |
||
Caproic acid |
OpenFoodTox, ToxCast & Tox21 Chemicals, HPV EPA Chemicals, ToxinDB, T3DB, OECD HPV Chemicals |
Link |
||
Capric acid |
ToxCast & Tox21 Chemicals, OpenFoodTox, DrugBank, HPV EPA Chemicals, ToxinDB, T3DB, OECD HPV Chemicals |
Link |
||
Lauric acid |
OpenFoodTox, ToxCast & Tox21 Chemicals, HPV EPA Chemicals, ToxinDB, T3DB, OECD HPV Chemicals |
Link |
||
Arachidic acid |
HPV EPA Chemicals, T3DB, OpenFoodTox |
Link |
||
Behenic acid |
FRCD |
Link |
||
Decanoic Acid |
ToxCast & Tox21 Chemicals, OpenFoodTox, DrugBank, HPV EPA Chemicals, ToxinDB, T3DB, OECD HPV Chemicals |
Link |
||
Azelaic Acid |
ToxCast & Tox21 Chemicals, OpenFoodTox, DrugBank, HPV EPA Chemicals, ToxinDB, T3DB, OECD HPV Chemicals |
Link |
||
SEBACIC ACID |
ToxCast & Tox21 Chemicals, National Health Commission of the People's Republic of China, DrugBank, HPV EPA Chemicals, ToxinDB, T3DB, OECD HPV Chemicals |
Link |
||
Palmitic Acid |
DrugBank, ToxinDB, T3DB, OpenFoodTox, ToxCast & Tox21 Chemicals |
Link |
||
N-Tridecanoic Acid |
ToxCast & Tox21 Chemicals, DrugBank, HPV EPA Chemicals, ToxinDB, T3DB, OECD HPV Chemicals |
Link |
||
MYRISTIC ACID |
ToxCast & Tox21 Chemicals, OpenFoodTox, DrugBank, HPV EPA Chemicals, ToxinDB, T3DB, OECD HPV Chemicals |
Link |
||
Tricosanoic Acid |
DrugBank |
Link |
||
Heptanoic Acid |
OpenFoodTox, ToxCast & Tox21 Chemicals, DrugBank, HPV EPA Chemicals, ToxinDB, T3DB |
Link |
||
Caprylic acid |
ToxCast & Tox21 Chemicals, OpenFoodTox, DrugBank, HPV EPA Chemicals, ToxinDB, T3DB, OECD HPV Chemicals |
Link |
||
12-Hydroxydodecanoic Acid |
DrugBank |
Link |
||
Octanoate |
T3DB |
Link |
||
Hexanoate |
ToxinDB |
Link |
||
HEPTADECANOIC ACID |
HPV EPA Chemicals, T3DB, OECD HPV Chemicals |
Link |
||
Di-n-octyltin dilaurate |
T3DB |
Link |
||
Zinc Stearate |
HPV EPA Chemicals, ToxinDB, OECD HPV Chemicals |
Link |
||
Aluminium Octadecanoate |
HPV EPA Chemicals, ToxinDB, T3DB |
Link |
||
Aluminum Palmitate |
ToxinDB |
Link |
||
Hexacosanoic Acid |
ToxinDB, T3DB |
Link |
||
Caprylic Acid |
ToxCast & Tox21 Chemicals, OpenFoodTox, DrugBank, HPV EPA Chemicals, ToxinDB, T3DB, OECD HPV Chemicals |
Link |
||
Caproic Acid |
OpenFoodTox, ToxCast & Tox21 Chemicals, HPV EPA Chemicals, ToxinDB, T3DB, OECD HPV Chemicals |
Link |
||
Dodecanoic Acid |
OpenFoodTox, ToxCast & Tox21 Chemicals, HPV EPA Chemicals, ToxinDB, T3DB, OECD HPV Chemicals |
Link |
||
Tridecanoic Acid |
ToxCast & Tox21 Chemicals, DrugBank, HPV EPA Chemicals, ToxinDB, T3DB, OECD HPV Chemicals |
Link |
||
Nonanoic Acid |
FRCD |
Link |
||
Undecanoic Acid |
FRCD |
Link |
||
Disodium Adipate |
FRCD |
Link |
||
Magnesium Adipate |
FRCD |
Link |
||
Magnesium Stearate |
FRCD |
Link |
||
Aluminum Caprate |
FRCD |
Link |
||
Aluminum Myristate |
FRCD |
Link |
||
Calcium Caprate |
FRCD |
Link |
||
Calcium Laurate |
FRCD |
Link |
||
Calcium Myristate |
FRCD |
Link |
||
Calcium Stearate |
FRCD |
Link |
||
Iron Octanoate |
FRCD |
Link |
||
Magnesium Caprate |
FRCD |
Link |
||
Magnesium Caprylate |
FRCD |
Link |
||
Magnesium Myristate |
FRCD |
Link |
||
Potassium Octanoate |
FRCD |
Link |
||
Potassium Myristate |
FRCD |
Link |
||
Potassium Palmitate |
FRCD |
Link |
||
Potassium Stearate |
FRCD |
Link |
||
Sodium Stearate |
FRCD |
Link |
||
Pentadecanoic Acid |
FRCD |
Link |
||
Propylene Glycol Monohexanoate |
FRCD |
Link |
||
Cerium Decanoate |
FRCD |
Link |
||
Cobalt Dioctanoate |
FRCD |
Link |
||
Cobalt(Ii) Stearate |
FRCD |
Link |
||
Unii-43P743A0O8 |
FRCD |
Link |
||
Disodium Sebacate |
FRCD |
Link |
||
Dodecanedioic Acid |
FRCD |
Link |
||
Hexanedioic Acid, Polymer With 1,6-Hexanediol |
FRCD |
Link |
||
Lithium Decanoate |
FRCD |
Link |
||
Lithium Palmitate |
FRCD |
Link |
||
Hexanedioic Acid, Polymer With 1,4-Butanediol |
FRCD |
Link |
||
25037-32-5 |
FRCD |
Link |
||
Hexanedioic Acid, Polymer With 1,2-Propanediol |
FRCD |
Link |
||
Lithium Myristate |
FRCD |
Link |
||
Unii-53C07Rza6X |
FRCD |
Link |
||
Zirconium Stearate |
FRCD |
Link |
||
Calcium Pimelate |
FRCD |
Link |
||
Lead Stearate |
FRCD, T3DB |
Link |
||
Myristic Acid |
ToxCast & Tox21 Chemicals, OpenFoodTox, DrugBank, HPV EPA Chemicals, ToxinDB, T3DB, OECD HPV Chemicals |
Link |
||
Calcium Octanoate |
FRCD |
Link |
||
Potassium Decanoate |
FRCD |
Link |
||
Tritriacontanoic Acid |
FRCD |
Link |
||
Sodium Decanoate |
FRCD |
Link |
||
Sodium Myristate |
FRCD |
Link |
||
Calcium Zinc Stearate |
FRCD |
Link |
||
Ferric Stearate |
FRCD |
Link |
||
Lithium Octanoate |
FRCD |
Link |
||
Myristochromic Chloride |
FRCD |
Link |
||
Zinc Decanoate |
FRCD |
Link |
||
Sebacic Acid |
ToxCast & Tox21 Chemicals, National Health Commission of the People's Republic of China, DrugBank, HPV EPA Chemicals, ToxinDB, T3DB, OECD HPV Chemicals |
Link |
||
Magnesium Palmitate |
FRCD |
Link |
||
Sodium Dodecanoate |
FRCD |
Link |
||
Cerium Stearate |
FRCD |
Link |
||
Hexanedioic Acid, Polymer With 1,3-Butanediol |
FRCD |
Link |
||
Zinc stearate |
T3DB |
Link |
||
Barium cadmium stearate |
T3DB |
Link |
||
Aluminium octadecanoate |
HPV EPA Chemicals, ToxinDB, T3DB |
Link |
||
Hexacosanoic acid |
ToxinDB, T3DB |
Link |
||
Tridecanoic acid |
ToxCast & Tox21 Chemicals, DrugBank, HPV EPA Chemicals, ToxinDB, T3DB, OECD HPV Chemicals |
Link |
||
Palmitic acid |
DrugBank, ToxinDB, T3DB, OpenFoodTox, ToxCast & Tox21 Chemicals |
Link |
||
Decanedioic acid, disodium salt |
FRCD |
Link |
||
CALCIUM LAURATE |
FRCD |
Link |
||
CALCIUM MYRISTATE |
FRCD |
Link |
||
CALCIUM PALMITATE |
HPV EPA Chemicals, OECD HPV Chemicals |
Link |
||
CALCIUM STEARATE |
FRCD |
Link |
||
MAGNESIUM STEARATE |
FRCD |
Link |
||
Hexadecanoic acid, zinc salt |
HPV EPA Chemicals |
Link |
||
Suberic acid |
HPV EPA Chemicals, OECD HPV Chemicals, ToxCast & Tox21 Chemicals |
Link |
||
Ammonium stearate |
HPV EPA Chemicals, OECD HPV Chemicals |
Link |
||
10-Hydroxydecanoic acid |
FRCD |
Link |
||
Undecanedioic acid |
HPV EPA Chemicals, ToxCast & Tox21 Chemicals |
Link |
||
Hexanedioic acid, dilithium salt |
HPV EPA Chemicals |
Link |
||
Octadecanedioic acid |
HPV EPA Chemicals |
Link |
||
Hexanoic acid, sodium salt |
HPV EPA Chemicals |
Link |
||
Octadecanoic acid, barium salt |
HPV EPA Chemicals |
Link |
||
Dodecanedioic acid |
FRCD |
Link |
||
Hexanedioic acid, disodium salt |
FRCD |
Link |
||
Poly(oxy-1,2-ethanediyl), .alpha.-(1-oxooctadecyl)-.omega.-[(1-oxooctadecyl)oxy]- |
HPV EPA Chemicals |
Link |
||
SODIUM CAPRATE |
FRCD |
Link |
||
Nonanedioic acid, potassium salt (1:2) |
HPV EPA Chemicals |
Link |
||
SODIUM CAPRYLATE |
FRCD |
Link |
||
SODIUM LAURATE |
FRCD |
Link |
||
POTASSIUM CAPRATE |
FRCD |
Link |
||
Tridecanedioic acid |
ToxCast & Tox21 Chemicals |
Link |
||
POTASSIUM CAPRYLATE |
FRCD |
Link |
||
SODIUM MYRISTATE |
FRCD |
Link |
||
Fatty acids, C6-12, sodium salts |
HPV EPA Chemicals, OECD HPV Chemicals |
Link |
||
Tetradecanoic acid, lithium salt (1:1) |
FRCD |
Link |
||
SODIUM STEARATE |
FRCD |
Link |
||
POTASSIUM LAURATE |
FRCD |
Link |
||
Octadecanoic acid, lithium salt |
FRCD |
Link |
||
POTASSIUM MYRISTATE |
FRCD |
Link |
||
POTASSIUM PALMITATE |
FRCD |
Link |
||
Adipic acid, diammonium salt |
HPV EPA Chemicals |
Link |
||
Heptadecanoic acid, potassium salt (1:1) |
HPV EPA Chemicals |
Link |
||
POTASSIUM STEARATE |
FRCD |
Link |
||
Dodecanoic acid, ammonium salt |
HPV EPA Chemicals, OECD HPV Chemicals |
Link |
||
Decanedioic acid, polymer with 1,6-hexanediol |
HPV EPA Chemicals |
Link |
||
Nonanedioic acid, dilithium salt |
HPV EPA Chemicals |
Link |
||
Dodecanoic acid, barium salt |
HPV EPA Chemicals |
Link |
||
Zinc octanoate |
ToxCast & Tox21 Chemicals |
Link |
||
Tetradecanedioic acid |
FRCD |
Link |
||
Zinc stearate |
HPV EPA Chemicals, ToxinDB, OECD HPV Chemicals |
Link |
||
Barium cadmium stearate |
FRCD, T3DB, IARC Carcinogens Group 1 |
Link |
||
Zinc laurate |
HPV EPA Chemicals |
Link |
||
Pentadecanoic acid |
FRCD |
Link |
||
Pelargonic acid |
FRCD |
Link |
||
Tetracosanoic acid |
HPV EPA Chemicals |
Link |
||
Heptadecanoic acid |
HPV EPA Chemicals, T3DB, OECD HPV Chemicals |
Link |
||
Oxoadipic Acid |
, ToxinDB, T3DB |
Link |
||
2-Hydroxyadipic Acid |
ToxinDB, T3DB |
Link |
||
Aminoadipic Acid |
ToxinDB, T3DB |
Link |
||
Oxoadipic acid |
, ToxinDB, T3DB |
Link |
||
2-Hydroxyadipic acid |
ToxinDB, T3DB |
Link |
||
Aminoadipic acid |
ToxinDB, T3DB |
Link |
||
Hexanedioic acid, monomethyl ester |
HPV EPA Chemicals, ToxCast & Tox21 Chemicals |
Link |
||
Octanoic acid |
ToxCast & Tox21 Chemicals, OpenFoodTox, DrugBank, HPV EPA Chemicals, ToxinDB, T3DB, OECD HPV Chemicals |
Link |
||
Myristic acid |
ToxCast & Tox21 Chemicals, OpenFoodTox, DrugBank, HPV EPA Chemicals, ToxinDB, T3DB, OECD HPV Chemicals |
Link |
||
Capric Acid |
ToxCast & Tox21 Chemicals, OpenFoodTox, DrugBank, HPV EPA Chemicals, ToxinDB, T3DB, OECD HPV Chemicals |
Link |
||
Stearic Acid |
DrugBank, ToxinDB, T3DB, OpenFoodTox, ToxCast & Tox21 Chemicals |
Link |
||
Potassium Laurate |
FRCD |
Link |
||
Lithium Stearate |
FRCD |
Link |
||
Tin Distearate, Pure |
FRCD |
Link |
||
Barium Cadmium Stearate |
FRCD, T3DB, IARC Carcinogens Group 1 |
Link |
||
Dodecanoic acid |
OpenFoodTox, ToxCast & Tox21 Chemicals, HPV EPA Chemicals, ToxinDB, T3DB, OECD HPV Chemicals |
Link |
||
Sebacic acid |
ToxCast & Tox21 Chemicals, National Health Commission of the People's Republic of China, DrugBank, HPV EPA Chemicals, ToxinDB, T3DB, OECD HPV Chemicals |
Link |
||
Octadecanoic acid, cobalt salt |
HPV EPA Chemicals, T3DB, OpenFoodTox |
Link |
||
Docosanoic acid, lithium salt (1:1) |
HPV EPA Chemicals |
Link |
||
Fatty acids, montan-wax, calcium salts |
HPV EPA Chemicals |
Link |