1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

cyclohexane-1,2,3,4,5,6-hexacarboxylic acid

2.1.2 InChI

InChI=1S/C12H12O12/c13-7(14)1-2(8(15)16)4(10(19)20)6(12(23)24)5(11(21)22)3(1)9(17)18/h1-6H,(H,13,14)(H,15,16)(H,17,18)(H,19,20)(H,21,22)(H,23,24)

2.1.3 InChI Key

DTGRIEIJTWNZQF-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1(C(C(C(C(C1C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 2216-84-4

2. Cyclohexane-1,2,3,4,5,6-hexacarboxylic Acid

3. Hexahydromellitic Acid

4. Einecs 218-699-8

5. Schembl338159

6. Schembl9782982

7. Schembl9782987

8. Chembl3622449

9. Dtxsid60176694

10. Caa21684

11. Zinc6130094

12. Akos015840785

13. Zinc103665643

14. Bs-22657

15. C1427

16. Cs-0450033

17. Ft-0606173

18. Cyclohexane-1,2,3,4,5,6-hexacarboxylicacid

19. 1,2,3,4,5,6-cyclohexane Hexacarboxylic Acid

20. 1alpha,2alpha,3alpha,4alpha,5alpha,6alpha-cyclohexanehexacarboxylic Acid

21. 1alpha,2beta,3alpha,4beta,5alpha,6beta-cyclohexanehexacarboxylic Acid

2.3 Create Date

2005-07-19

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₁₂O₁₂
Molecular Weight	348.22 g/mol
XLogP3	-2.8
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	6
Exact Mass	348.03287581 g/mol
Monoisotopic Mass	348.03287581 g/mol
Topological Polar Surface Area	224 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	470
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

CAS 2216-84-4