3-Hydroxymethyl Mefenamic Acid
PubChem CID
610738
Structure
Molecular Formula
Synonyms
- 3-Hydroxymethyl Mefenamic Acid
- 5129-20-4
- Enamic acid (m1)
- Mefenamic acid (metabolite I)
- 2-[3-(Hydroxymethyl)-2-methylanilino]benzoic acid
Molecular Weight
257.28 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2005-03-27
- Modify:2025-01-11
Chemical Structure Depiction
2-[3-(hydroxymethyl)-2-methylanilino]benzoic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C15H15NO3/c1-10-11(9-17)5-4-8-13(10)16-14-7-3-2-6-12(14)15(18)19/h2-8,16-17H,9H2,1H3,(H,18,19)
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
QBONJEHEDCBRMZ-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CC1=C(C=CC=C1NC2=CC=CC=C2C(=O)O)CO
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C15H15NO3
Computed by PubChem 2.2 (PubChem release 2021.10.14)
5129-20-4
- 3-Hydroxymethyl Mefenamic Acid
- 5129-20-4
- Enamic acid (m1)
- Mefenamic acid (metabolite I)
- 2-[3-(Hydroxymethyl)-2-methylanilino]benzoic acid
- 3-Hydroxymethylmefenamic acid
- UNII-8L4T2779IX
- 8L4T2779IX
- Benzoic acid, 2-((3-(hydroxymethyl)-2-methylphenyl)amino)-
- Anthranilic acid, N-(alpha3-hydroxy-2,3-xylyl)-
- 2-[[3-(HYDROXYMETHYL)-2-METHYLPHENYL]AMINO]-BENZOIC ACID
- DTXSID30346261
- QBONJEHEDCBRMZ-UHFFFAOYSA-N
- AKOS030254466
- NS00116219
- N-(alpha3-Hydroxy-2,3-xylyl)-anthranilic Acid
- 2-[3-(Hydroxymethyl)-2-methylanilino]benzoic acid #
- Q27270702
- ANTHRANILIC ACID, N-(.ALPHA.3-HYDROXY-2,3-XYLYL)-
- 2-{[3-(HYDROXYMETHYL)-2-METHYLPHENYL]AMINO}BENZOIC ACID
- 2-[[3-(Hydroxymethyl)-2-methylphenyl]amino]-benzoic Acid; N-(?3-Hydroxy-2,3-xylyl)-anthranilic Acid;
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
257.28 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3
Property Value
3.9
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
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
257.10519334 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
257.10519334 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
69.6 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
19
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
308
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)
Pharmaceuticals -> Metabolite of Mefenamic acid
S113 | SWISSPHARMA24 | 2024 Swiss Pharmaceutical List with Metabolites | DOI:10.5281/zenodo.10501043
Accession ID
Authors
C. Meyer [dtc], B. Beck [dtc,com], J. Hollender [dtc]
Instrument
Exploris 240 Orbitrap Thermo Scientific
Instrument Type
LC-ESI-QFT
MS Level
MS2
Ionization Mode
POSITIVE
Ionization
ESI
Collision Energy
15 % (nominal)
Fragmentation Mode
HCD
Column Name
XBridge C18 3.5um, 2.1x50mm, Waters
Retention Time
8.513 min
Precursor m/z
258.1125
Precursor Adduct
[M+H]+
Top 5 Peaks
240.1018 999
222.0911 47
210.0913 21
228.1019 5
License
CC BY-SA
Reference
Meyer, C., Stravs, M., Hollender, J.. How Wastewater Reflects Human Metabolism - Suspect Screening of Pharmaceutical Metabolites in Wastewater Influent. doi:10.1021/acs.est.4c00968
Accession ID
Authors
C. Meyer [dtc], B. Beck [dtc,com], J. Hollender [dtc]
Instrument
Exploris 240 Orbitrap Thermo Scientific
Instrument Type
LC-ESI-QFT
MS Level
MS2
Ionization Mode
POSITIVE
Ionization
ESI
Collision Energy
30 % (nominal)
Fragmentation Mode
HCD
Column Name
XBridge C18 3.5um, 2.1x50mm, Waters
Retention Time
8.513 min
Precursor m/z
258.1125
Precursor Adduct
[M+H]+
Top 5 Peaks
240.1018 999
222.0912 839
210.0911 212
196.112 49
195.1038 19
License
CC BY-SA
Reference
Meyer, C., Stravs, M., Hollender, J.. How Wastewater Reflects Human Metabolism - Suspect Screening of Pharmaceutical Metabolites in Wastewater Influent. doi:10.1021/acs.est.4c00968
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
3-hydroxymethyl mefenamic aci is a known human metabolite of mefenamic acid.
S73 | METXBIODB | Metabolite Reaction Database from BioTransformer | DOI:10.5281/zenodo.4056560
- ChemIDplus3-Hydroxymethyl mefenamic acidhttps://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0005129204ChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- EPA DSSTox3-Hydroxymethyl Mefenamic Acidhttps://comptox.epa.gov/dashboard/DTXSID30346261CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- 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#linking3-HYDROXYMETHYL MEFENAMIC ACIDhttps://gsrs.ncats.nih.gov/ginas/app/beta/substances/8L4T2779IX
- Japan Chemical Substance Dictionary (Nikkaji)
- MassBank Europe3-Hydroxymethylmefenamic acidhttps://massbank.eu/MassBank/Result.jsp?inchikey=QBONJEHEDCBRMZ-UHFFFAOYSA-N
- NIST Mass Spectrometry Data CenterLICENSEData covered by the Standard Reference Data Act of 1968 as amended.https://www.nist.gov/srd/public-law3-Hydroxymethylmefenamic acidhttp://www.nist.gov/srd/nist1a.cfm
- SpectraBase2-[3-(Hydroxymethyl)-2-methylanilino]benzoic acidhttps://spectrabase.com/spectrum/1qb0KrtRNzd
- NORMAN Suspect List ExchangeLICENSEData: CC-BY 4.0; Code (hosted by ECI, LCSB): Artistic-2.0https://creativecommons.org/licenses/by/4.0/3-Hydroxymethylmefenamic acidNORMAN Suspect List Exchange Classificationhttps://www.norman-network.com/nds/SLE/
- Wikidata3-hydroxymethyl mefenamic acidhttps://www.wikidata.org/wiki/Q27270702
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
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