| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 6th, 2004 | 10 | Yes |
Popular Name: Adipic acid Adipic acid
Find On: PubMed — Wikipedia — Google
CAS Numbers: 124-04-9 , 134886-82-1 , 142-88-1 , 3385-41-9 , 4/9/124 , 4415-09-2 , 7486-38-6 , 7486-40-0 , [142-88-1] , [19090-60-9]
124-04-9; Adipate; Adipic acid; C06104; Hexan-1,6-dicarboxylate; Hexanedioate
124-04-9; adipate; adipic acid; hexanedioic acid
124-04-9; Adipic acid (NF); D08839
142-88-1; Camin AP (TN); D02145; Piperazine adipate (JP16/USP)
hexanedioic acid, conjugate base; hydrogen adipate
Hexanedioic acid,sodium salt, hydrate (3:2:2)
methyl-3-(2-chloro-6-fluorophenyl)-5-methylisoxazole-4-carboxylate
O2C(CH2)4CO2 dianion; adipate dianion; hexanedioate; hexanedioic acid, ion(2-)
| Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
|---|---|---|---|---|---|---|---|---|---|---|
| Ref Reference (pH 7) | 0.36 | 5.1 | -96.25 | 0 | 4 | -2 | 80 | 144.126 | 5 | ↓ |
| Lo Low (pH 4.5-6) | 0.36 | 3.13 | -45.87 | 1 | 4 | -1 | 77 | 145.134 | 5 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Mp [°C] | 151 - 153 | Acros Organics |
| MP | 151-153° | Oakwood Chemical |
| M.P | 151-154o C | Indofine |
| MP | 151-154° | Oakwood Chemical |
| Melting_Point | 151-155? | Alfa-Aesar |
| Melting_Point | 151-155° | Alfa-Aesar |
| MP | 153 | TCI |
| BP | 205°/3mm | Oakwood Chemical |
| BP [°C] | 265 (p=100 torr) | Acros Organics |
| BP | 265°/100mm | Oakwood Chemical |
| MP | 28 - 29 | Enamine Building Blocks |
| MP | 28...29 | Enamine Building Blocks |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| Purity | 98% | APIChem |
| Purity | 99% | Fluorochem |
| Therapy | acidulating agent | SMDC Pharmakon |
| Boiling_Point | ca 205?/3mm | Alfa-Aesar |
| Boiling_Point | ca 205°/3mm | Alfa-Aesar |
| H phrase | H319: Causes serious eye irritation | Acros Organics |
| SOLUBILITY | methanol 0.1 g/ml, clear, colorless | Indofine |
| P phrase | P280: Wear protective gloves/protective clothing/eye protection/face protection | Acros Organics |
| P phrase | P280: Wear protective gloves/protective clothing/eye protection/face protection; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing | Acros Organics |
| R phrase | R36: Irritating to eyes. | Acros Organics |
| UniProt Database Links | SUCHY_HUMAN; SUCHY_MOUSE; SUCHY_RAT | ChEBI |
| Hazard | XI: Irritant | Acros Organics |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| S22A6-2-E | Solute Carrier Family 22 Member 6 (cluster #2 Of 3), Eukaryotic | Eukaryotes | 410 | 0.89 | Binding ≤ 10μM |
| Z80583-4-O | Vero (Kidney Cells) (cluster #4 Of 7), Other | Other | 0 | 0.00 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| S22A6_MOUSE | Q8VC69 | Solute Carrier Family 22 Member 6, Mouse | 407.380278 | 0.89 | Binding ≤ 1μM |
| S22A6_MOUSE | Q8VC69 | Solute Carrier Family 22 Member 6, Mouse | 407.380278 | 0.89 | Binding ≤ 10μM |
| Z80583 | Z80583 | Vero (Kidney Cells) | 0.4 | 1.32 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Organic anion transport |
