EcoDrugPlus


Synonyms	(E)-3-Hydroxycinnamic Acid 3-(3-Hydroxyphenyl)Acrylic Acid 3-Hydroxycinnamate 3-Hydroxycinnamic Acid
Molecule Category	Free-form
UNII	KWJ2DDJ34H
Source	Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Synonyms

(E)-3-Hydroxycinnamic Acid

3-(3-Hydroxyphenyl)Acrylic Acid

3-Hydroxycinnamate

3-Hydroxycinnamic Acid

Molecule Category

Free-form

UNII

KWJ2DDJ34H

Source

Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...


InChI Key	KKSDGJDHHZEWEP-SNAWJCMRSA-N
Smiles	OC(=O)\C=C\c1cccc(O)c1
InChI	InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+

InChI Key

KKSDGJDHHZEWEP-SNAWJCMRSA-N

Smiles

OC(=O)\C=C\c1cccc(O)c1

InChI

InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+

Property Name	Value
Molecular Formula	C9H8O3
Molecular Weight	164.16
AlogP	1.69
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	57.53
Molecular species	ACID
Aromatic Rings	1.0
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C9H8O3

Molecular Weight

164.16

AlogP

1.69

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

57.53

Molecular species

ACID

Aromatic Rings

1.0

Heavy Atoms

12.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Raphanus sativus	-	-	-	-	56.66-100

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Raphanus sativus

56.66-100

Resources	Reference
ChEMBL	CHEMBL98521
FDA SRS	KWJ2DDJ34H
PubChem	637541
SureChEMBL	SCHEMBL442408

Resources

Reference

ChEMBL

FDA SRS

PubChem

SureChEMBL

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

ALPHA-3-OH-CINNAMATE

Structure

Physicochemical Descriptors

Pharmacology

Cross References