1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

9-hydroxy-8-methoxy-6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylic acid

2.1.2 InChI

InChI=1S/C17H11NO8/c1-24-15-8-4-10(18(22)23)13-9(17(20)21)5-12-16(26-6-25-12)14(13)7(8)2-3-11(15)19/h2-5,19H,6H2,1H3,(H,20,21)

2.1.3 InChI Key

UCLGCTLOEZZSLA-UHFFFAOYSA-N

2.1.4 Canonical SMILES

COC1=C(C=CC2=C3C(=C(C=C21)[N+](=O)[O-])C(=CC4=C3OCO4)C(=O)O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 9-hydroxy Aristolochic Acid

2. Phenanthro[3,4-d]-1,3-dioxole-5-carboxylicacid, 9-hydroxy-8-methoxy-6-nitro-

3. 7-hydroxy Aristolochic A

4. 7-hydroxy Aristolochic Acid A

5. Chembl600828

6. Aristolochic Acid Va

7. 1fv0

8. 9-hydroxy-8-methoxy-6-nitrophenanthro[3,4-d][1,3]dioxole-5-carboxylic Acid

9. 7-hydroxy-aristolochic Acid A

10. Schembl4557492

11. Hy-n2012

12. Bdbm50306859

13. Db02636

14. Smp2_000254

15. Ac-35138

16. As-78762

17. Cs-0018332

18. Q27093597

19. 9-hydroxy-8-methoxy-6-nitrophenanthro(3,4-d)-1,3-dioxole-5-carboxylic Acid

2.3 Create Date

2005-03-25

3 Chemical and Physical Properties

Molecular Formula	C₁₇H₁₁NO₈
Molecular Weight	357.3 g/mol
XLogP3	3.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	2
Exact Mass	357.04846631 g/mol
Monoisotopic Mass	357.04846631 g/mol
Topological Polar Surface Area	131 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	580
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

9-Hydroxy Aristolochic Acid