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Acetic acid, (2-(2,3,5,6-tetrachlorophenoxy)phenyl)-

PubChem CID
55491
Structure
Acetic acid, (2-(2,3,5,6-tetrachlorophenoxy)phenyl)-_small.png
Acetic acid, (2-(2,3,5,6-tetrachlorophenoxy)phenyl)-_3D_Structure.png
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

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Acetic acid, (2-(2,3,5,6-tetrachlorophenoxy)phenyl)-.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[2-(2,3,5,6-tetrachlorophenoxy)phenyl]acetic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

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)

2.1.3 InChIKey

GHGPBRILEYTPSN-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

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)

2.2 Molecular Formula

C14H8Cl4O3
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

86335-26-4

2.3.2 ChEMBL ID

2.3.3 DSSTox Substance ID

2.3.4 Nikkaji Number

2.3.5 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

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)

5 Chemical Vendors

6 Toxicity

6.1 Toxicological Information

6.1.1 Acute Effects

7 Literature

7.1 Chemical Co-Occurrences in Literature

7.2 Chemical-Disease Co-Occurrences in Literature

8 Biological Test Results

8.1 BioAssay Results

9 Classification

9.1 ChemIDplus

9.2 EPA DSSTox Classification

9.3 MolGenie Organic Chemistry Ontology

10 Information Sources

CONTENTS