3,4-Dihydroxy cinnamic acid
PubChem CID
2518
Structure
Molecular Formula
Synonyms
- DTXSID5020231
- Caffeic acid 1000 microg/mL in Acetone
- 3,4-dihydroxycinnamic acid (caffeic acid)
- Spectrum_001686
- SpecPlus_000528
Molecular Weight
180.16 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2005-03-25
- Modify:2025-01-25
Description
3,4-Dihydroxy cinnamic acid has been reported in Salvia miltiorrhiza, Acanthospermum australe, and other organisms with data available.
Chemical Structure Depiction
3-(3,4-dihydroxyphenyl)prop-2-enoic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
QAIPRVGONGVQAS-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
C1=CC(=C(C=C1C=CC(=O)O)O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C9H8O4
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Compound: Caffeic acid polymer
- DTXSID5020231
- Caffeic acid 1000 microg/mL in Acetone
- 3,4-dihydroxycinnamic acid (caffeic acid)
- Spectrum_001686
- SpecPlus_000528
- Prestwick0_000902
- Prestwick1_000902
- Spectrum2_001612
- Spectrum4_001694
- 3,4-dihydroxy cinnamic acid
- KBioGR_001988
- KBioSS_002166
- DivK1c_006624
- SPBio_001643
- SPBio_002943
- CHEMBL3181904
- KBio1_001568
- KBio2_002166
- KBio2_004734
- KBio2_007302
- HMS1570F06
- HMS2097F06
- HMS3371E09
- HMS3655J20
- AKOS025243986
- 3-(3,4-Dihydroxy-phenyl)-acrylic acid
- NCGC00017364-14
- NCI60_004400
- SY009299
- caffeic acid (3,4-dihydroxycinnamic acid)
- DB-048344
- propenoic acid, 3-(3,4-dihydroxyphenyl)-
- (E)-3-(3,4-Dihydroxyphenyl) acrylic acid
- Q56231106
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
180.16 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3
Property Value
1.2
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
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
180.04225873 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
180.04225873 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
77.8 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
212
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
1
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)
Stimulant
S120 | DUSTCT2024 | Substances from Second NORMAN Collaborative Dust Trial | DOI:10.5281/zenodo.13835254
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 Stereo Count
Same Isotope Count
Same Parent, Connectivity Count
Same Parent, Stereo Count
Same Parent, Isotope Count
Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
PubMed Count
EPA CPDat Chemical and Product Categories
The Chemical and Products Database, a resource for exposure-relevant data on chemicals in consumer products, Scientific Data, volume 5, Article number: 180125 (2018), DOI:10.1038/sdata.2018.125
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=QAIPRVGONGVQAS-UHFFFAOYSA-N
The LOTUS Initiative for Open Natural Products Research: frozen dataset union wikidata (with metadata) | DOI:10.5281/zenodo.5794106
- CAS Common ChemistryLICENSEThe data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.https://creativecommons.org/licenses/by-nc/4.0/Caffeic acid polymerhttps://commonchemistry.cas.org/detail?cas_rn=71693-97-5
- EPA DSSTox3,4-Dihydroxycinnamic acidhttps://comptox.epa.gov/dashboard/DTXSID5020231CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- 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
- EPA Chemical and Products Database (CPDat)3,4-Dihydroxycinnamic acidhttps://comptox.epa.gov/dashboard/DTXSID5020231#exposureEPA CPDat Classificationhttps://www.epa.gov/chemical-research/chemical-and-products-database-cpdat
- IUPAC Digitized pKa Datasetpropenoic acid, 3-(3,4-dihydroxyphenyl)-https://github.com/IUPAC/Dissociation-Constants
- LOTUS - the natural products occurrence databaseLICENSEThe code for LOTUS is released under the GNU General Public License v3.0.https://lotus.nprod.net/3,4-Dihydroxy cinnamic acidhttps://www.wikidata.org/wiki/Q56231106LOTUS Treehttps://lotus.naturalproducts.net/
- Natural Product Activity and Species Source (NPASS)3-(3,4-Dihydroxyphenyl)Prop-2-Enoic Acidhttps://bidd.group/NPASS/compound.php?compoundID=NPC1786
- 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/
- SpectraBase3,4-DIHYDROXYCINNAMIC ACIDhttps://spectrabase.com/spectrum/FbPvBDDvEVYCaffeic acidhttps://spectrabase.com/spectrum/CiP0cpyzzd03-(3,4-Dihydroxyphenyl)prop-2-enoic acidhttps://spectrabase.com/spectrum/C8nVZfqT6bJ
- Springer Nature
- Wikidatacaffeic acidhttps://www.wikidata.org/wiki/Q56231106
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 404029365https://pubchem.ncbi.nlm.nih.gov/substance/404029365
- NCBI
CONTENTS