Acetic acid, (2-(2,3,5,6-tetrachlorophenoxy)phenyl)-
PubChem CID
55491
Structure
Molecular Formula
Synonyms
- BRN 5604694
- ACETIC ACID, (2-(2,3,5,6-TETRACHLOROPHENOXY)PHENYL)-
- 86335-26-4
- (2-(2,3,5,6-Tetrachlorophenoxy)phenyl)acetic acid
- DTXSID40235495
Molecular Weight
366.0 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2005-08-08
- Modify:2024-12-28
Chemical Structure Depiction
2-[2-(2,3,5,6-tetrachlorophenoxy)phenyl]acetic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C14H8Cl4O3/c15-8-6-9(16)13(18)14(12(8)17)21-10-4-2-1-3-7(10)5-11(19)20/h1-4,6H,5H2,(H,19,20)
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
GHGPBRILEYTPSN-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
C1=CC=C(C(=C1)CC(=O)O)OC2=C(C(=CC(=C2Cl)Cl)Cl)Cl
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)
C14H8Cl4O3
Computed by PubChem 2.2 (PubChem release 2021.10.14)
86335-26-4
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
366.0 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3
Property Value
6.1
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
365.919805 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
363.922755 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
46.5Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
21
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
354
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
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 2021.10.14)
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.
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
- ChEMBLLICENSEAccess to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).http://www.ebi.ac.uk/Information/termsofuse.html
- ChemIDplusAcetic acid, (2-(2,3,5,6-tetrachlorophenoxy)phenyl)-https://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0086335264ChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- EPA DSSToxAcetic acid, (2-(2,3,5,6-tetrachlorophenoxy)phenyl)-https://comptox.epa.gov/dashboard/DTXSID40235495CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- Japan Chemical Substance Dictionary (Nikkaji)
- WikidataAcetic acid, (2-(2,3,5,6-tetrachlorophenoxy)phenyl)-https://www.wikidata.org/wiki/Q83117384
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
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