Metabolite Adipic acid
- Name
- Adipic acid
- Description
- Not Available
- Structure
Structure for Adipic acid
- Synonyms
- Not Available
- UNII
- 76A0JE0FKJ
- CAS number
- Not Available
- Weight
- Average: 146.1412
Monoisotopic: 146.057908808 - Chemical Formula
- C6H10O4
- 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)
- IUPAC Name
- hexanedioic acid
- SMILES
- OC(=O)CCCCC(O)=O
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 133.4054148 predictedDarkChem Lite v0.1.0 [M-H]- 133.4752148 predictedDarkChem Lite v0.1.0 [M-H]- 133.3374148 predictedDarkChem Lite v0.1.0 [M-H]- 125.357605 predictedDeepCCS 1.0 (2019) [M+H]+ 128.62817 predictedDeepCCS 1.0 (2019) [M+Na]+ 137.19115 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0000448
- KEGG Compound
- C06104
- ChemSpider
- 191
- ChEBI
- 30832
- ChEMBL
- CHEMBL1157
- ZINC
- ZINC000001530348
- PDBe Ligand
- 0L1
- Wikipedia
- Adipic_acid
- Predicted Properties
Property Value Source Water Solubility 32.2 mg/mL ALOGPS logP 0.13 ALOGPS logP 0.49 Chemaxon logS -0.66 ALOGPS pKa (Strongest Acidic) 3.92 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 74.6 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 32.74 m3·mol-1 Chemaxon Polarizability 14.24 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon