2-((2,6-Dichloro-3-(hydroxymethyl)phenyl)amino)benzoic acid
PubChem CID
29981757
Structure
Molecular Formula
Synonyms
- 67318-61-0
- 3-Hydroxymethyl Meclofenamic Acid
- 2-[[2,6-DICHLORO-3-(HYDROXYMETHYL)PHENYL]AMINO]BENZOIC ACID
- GTG42NLU2Z
- Meclofenamic acid metabolite M1
Molecular Weight
312.1 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
- Create:2009-05-28
- Modify:2025-01-18
Chemical Structure Depiction
2-[2,6-dichloro-3-(hydroxymethyl)anilino]benzoic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)
InChI=1S/C14H11Cl2NO3/c15-10-6-5-8(7-18)12(16)13(10)17-11-4-2-1-3-9(11)14(19)20/h1-6,17-18H,7H2,(H,19,20)
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
SMILHFIJFWZZIM-UHFFFAOYSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
C1=CC=C(C(=C1)C(=O)O)NC2=C(C=CC(=C2Cl)CO)Cl
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C14H11Cl2NO3
Computed by PubChem 2.2 (PubChem release 2024.11.20)
67318-61-0
- 67318-61-0
- 3-Hydroxymethyl Meclofenamic Acid
- 2-[[2,6-DICHLORO-3-(HYDROXYMETHYL)PHENYL]AMINO]BENZOIC ACID
- GTG42NLU2Z
- Meclofenamic acid metabolite M1
- UNII-GTG42NLU2Z
- 2-((2,6-Dichloro-3-(hydroxymethyl)phenyl)amino)benzoic acid
- Benzoic acid, 2-((2,6-dichloro-3-(hydroxymethyl)phenyl)amino)-
- 2-[2,6-Dichloro-3-(hydroxymethyl)anilino]benzoic acid
- 2-{[2,6-DICHLORO-3-(HYDROXYMETHYL)PHENYL]AMINO}BENZOIC ACID
- MECLOFENAMATE_met012
- DTXSID10652610
- DB-239726
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
312.1 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
3.9
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
311.0115986 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
311.0115986 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
69.6 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
20
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
342
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
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)
154.28 Ų [M+H-H2O]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
Ross et al. JASMS 2022; 33; 1061-1072. DOI:10.1021/jasms.2c00111
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.
Same Connectivity Count
Same Parent, Connectivity Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
- CCSbaseCCSbase Classificationhttps://ccsbase.net/
- ChemIDplus2-((2,6-Dichloro-3-(hydroxymethyl)phenyl)amino)benzoic acidhttps://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0067318610ChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- EPA DSSTox2-[2,6-Dichloro-3-(hydroxymethyl)anilino]benzoic acidhttps://comptox.epa.gov/dashboard/DTXSID10652610
- FDA Global Substance Registration System (GSRS)LICENSEUnless otherwise noted, the contents of the FDA website (www.fda.gov), both text and graphics, are not copyrighted. They are in the public domain and may be republished, reprinted and otherwise used freely by anyone without the need to obtain permission from FDA. Credit to the U.S. Food and Drug Administration as the source is appreciated but not required.https://www.fda.gov/about-fda/about-website/website-policies#linking2-((2,6-DICHLORO-3-(HYDROXYMETHYL)PHENYL)AMINO)BENZOIC ACIDhttps://gsrs.ncats.nih.gov/ginas/app/beta/substances/GTG42NLU2Z
- Wikidata2-[2,6-Dichloro-3-(hydroxymethyl)anilino]benzoic acidhttps://www.wikidata.org/wiki/Q82566206
- PubChem
CONTENTS