Oxanthrene-2-carboxylic acid
PubChem CID
15728264
Structure
Molecular Formula
Synonyms
- Oxanthrene-2-carboxylic acid
- 17054-75-0
- Dibenzo-p-dioxin-2-carboxylic acid
- Oxanthrene-2-carboxylicacid
- SCHEMBL18288092
Molecular Weight
228.20 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2007-02-12
- Modify:2024-12-07
Chemical Structure Depiction
dibenzo-p-dioxin-2-carboxylic acid
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/C13H8O4/c14-13(15)8-5-6-11-12(7-8)17-10-4-2-1-3-9(10)16-11/h1-7H,(H,14,15)
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
MCNODAPWJQPAIE-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
C1=CC=C2C(=C1)OC3=C(O2)C=C(C=C3)C(=O)O
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)
C13H8O4
Computed by PubChem 2.1 (PubChem release 2019.06.18)
- dibenzo-1,4-dioxin-2-carboxylic acid
- dibenzo-p-dioxin-2-carboxylic acid
- dibenzodioxin-2-carboxylate
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
228.20 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3
Property Value
3.2
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
1
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
228.04225873 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
228.04225873 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
55.8Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
17
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
304
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2010.01.29)
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=MCNODAPWJQPAIE-UHFFFAOYSA-N
- Japan Chemical Substance Dictionary (Nikkaji)
- Therapeutic Target Database (TTD)Dibenzo-p-dioxin-2-carboxylic acidhttps://idrblab.net/ttd/data/drug/details/D0DW4J
- PubChem
- Medical Subject Headings (MeSH)LICENSEWorks produced by the U.S. government are not subject to copyright protection in the United States. Any such works found on National Library of Medicine (NLM) Web sites may be freely used or reproduced without permission in the U.S.https://www.nlm.nih.gov/copyright.htmldibenzo-1,4-dioxin-2-carboxylic acidhttps://www.ncbi.nlm.nih.gov/mesh/67103886
- PATENTSCOPE (WIPO)SID 394931842https://pubchem.ncbi.nlm.nih.gov/substance/394931842
CONTENTS