1,2-Ethanediol, 1-(4-hydroxy-3-methoxyphenyl)-, (1S)-
PubChem CID
688029
Structure
Molecular Formula
Synonyms
- UNII-AQW1Q6X572
- (+)-4-Hydroxy-3-methoxyphenylglycol
- AQW1Q6X572
- 3-Methoxy-4-hydroxyphenylglycol, (+)-
- 87171-17-3
Molecular Weight
184.19 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2005-07-07
- Modify:2025-01-25
Chemical Structure Depiction
(1S)-1-(4-hydroxy-3-methoxyphenyl)ethane-1,2-diol
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C9H12O4/c1-13-9-4-6(8(12)5-10)2-3-7(9)11/h2-4,8,10-12H,5H2,1H3/t8-/m1/s1
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
FBWPWWWZWKPJFL-MRVPVSSYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
COC1=C(C=CC(=C1)[C@@H](CO)O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C9H12O4
Computed by PubChem 2.2 (PubChem release 2021.10.14)
87171-17-3
- UNII-AQW1Q6X572
- (+)-4-Hydroxy-3-methoxyphenylglycol
- AQW1Q6X572
- 3-Methoxy-4-hydroxyphenylglycol, (+)-
- 87171-17-3
- 1,2-Ethanediol, 1-(4-hydroxy-3-methoxyphenyl)-, (1S)-
- Lopac-H-1377
- CHEMBL1553353
- (+)-3-methoxy-4-hydroxyphenylglycol
- NCGC00015498-01
- NS00121245
- (S)-1-(4-Hydroxy-3-methoxyphenyl)ethane-1,2-diol
- Q27274065
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
184.19 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3
Property Value
-0.7
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
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
184.07355886 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
184.07355886 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
69.9 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
13
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
151
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
1
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.
Same Connectivity Count
Same Isotope Count
Same Parent, Connectivity Count
Same Parent, Isotope Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=FBWPWWWZWKPJFL-MRVPVSSYSA-N
- 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
- ChemIDplus3-Methoxy-4-hydroxyphenylglycol, (+)-https://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0087171173ChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- 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-METHOXY-4-HYDROXYPHENYLGLYCOL, (+)-https://gsrs.ncats.nih.gov/ginas/app/beta/substances/AQW1Q6X572
- Japan Chemical Substance Dictionary (Nikkaji)
- Wikidata(+)-3-methoxy-4-hydroxyphenylglycolhttps://www.wikidata.org/wiki/Q27274065
- PubChem
- NORMAN Suspect List ExchangeLICENSEData: CC-BY 4.0; Code (hosted by ECI, LCSB): Artistic-2.0https://creativecommons.org/licenses/by/4.0/NORMAN Suspect List Exchange Classificationhttps://www.norman-network.com/nds/SLE/
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 488600278https://pubchem.ncbi.nlm.nih.gov/substance/488600278
CONTENTS