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2D Structure
Also known as: 618-83-7, 5-oxyisophthalic acid, 5-hydroxybenzene-1,3-dicarboxylic acid, Isophthalic acid, 5-hydroxy-, 1,3-benzenedicarboxylic acid, 5-hydroxy-, 5-hydoxyisophthalic acid
Molecular Formula
C8H6O5
Molecular Weight
182.13  g/mol
InChI Key
QNVNLUSHGRBCLO-UHFFFAOYSA-N
FDA UNII
95UD7B188K

5-Hydroxyisophthalic acid is a natural product found in Vitex negundo with data available.
1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
5-hydroxybenzene-1,3-dicarboxylic acid
2.1.2 InChI
InChI=1S/C8H6O5/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3,9H,(H,10,11)(H,12,13)
2.1.3 InChI Key
QNVNLUSHGRBCLO-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C1=C(C=C(C=C1C(=O)O)O)C(=O)O
2.2 Other Identifiers
2.2.1 UNII
95UD7B188K
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 618-83-7

2. 5-oxyisophthalic Acid

3. 5-hydroxybenzene-1,3-dicarboxylic Acid

4. Isophthalic Acid, 5-hydroxy-

5. 1,3-benzenedicarboxylic Acid, 5-hydroxy-

6. 5-hydoxyisophthalic Acid

7. 5-hydroxy-1,3-benzenedicarboxylic Acid

8. Mfcd00002515

9. 95ud7b188k

10. Nsc-302088

11. 5-hydroxy-isophthalic Acid

12. 5-hydroxyisophthalicacid

13. 5-hydroxyisosphthalic Acid

14. Einecs 210-565-7

15. 5-hipa

16. Nsc 302088

17. Brn 2693561

18. 3,5-dicarboxyphenol

19. Ec 210-565-7

20. 4-10-00-02098 (beilstein Handbook Reference)

21. Schembl139644

22. Unii-95ud7b188k

23. Dtxsid1060687

24. 5-hydroxyisophthalic Acid, 97%

25. Qnvnlushgrbclo-uhfffaoysa-

26. Chebi:229984

27. Str02376

28. Nsc302088

29. Akos000120371

30. Cs-w017132

31. Ac-11758

32. Sy006430

33. Am20060693

34. H0794

35. Ns00042244

36. En300-20270

37. W-105086

38. Z104477544

39. Inchi=1/c8h6o5/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3,9h,(h,10,11)(h,12,13)

2.4 Create Date
2005-03-26
3 Chemical and Physical Properties
Molecular Weight 182.13 g/mol
Molecular Formula C8H6O5
XLogP30.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass g/mol
Monoisotopic Mass g/mol
Topological Polar Surface Area94.8
Heavy Atom Count13
Formal Charge0
Complexity203
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1