EcoDrugPlus


Synonyms	(S)-1'-Acetoxychavicol Acetate 1'-Acetoxychavicol Acetate 1'S-1'-Acetoxychavicol Acetate
Molecule Category	Free-form
UNII	SQV3080A20
EPA CompTox	DTXSID80967420
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

(S)-1'-Acetoxychavicol Acetate

1'-Acetoxychavicol Acetate

1'S-1'-Acetoxychavicol Acetate

Molecule Category

Free-form

UNII

SQV3080A20

EPA CompTox

DTXSID80967420

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	JAMQIUWGGBSIKZ-ZDUSSCGKSA-N
Smiles	CC(=O)O[C@@H](C=C)c1ccc(OC(=O)C)cc1
InChI	InChI=1S/C13H14O4/c1-4-13(17-10(3)15)11-5-7-12(8-6-11)16-9(2)14/h4-8,13H,1H2,2-3H3/t13-/m0/s1

InChI Key

JAMQIUWGGBSIKZ-ZDUSSCGKSA-N

Smiles

CC(=O)O[C@@H](C=C)c1ccc(OC(=O)C)cc1

InChI

InChI=1S/C13H14O4/c1-4-13(17-10(3)15)11-5-7-12(8-6-11)16-9(2)14/h4-8,13H,1H2,2-3H3/t13-/m0/s1

Property Name	Value
Molecular Formula	C13H14O4
Molecular Weight	234.25
AlogP	2.02
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	6.0
Polar Surface Area	52.6
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C13H14O4

Molecular Weight

234.25

AlogP

2.02

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

6.0

Polar Surface Area

52.6

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	52946-22-2
ChEMBL	CHEMBL323727
FDA SRS	SQV3080A20
PubChem	119104

Resources

Reference

CAS NUMBER

ChEMBL

FDA SRS

PubChem

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

1'-ACETOXYCHAVICOL ACETATE

Structure

Physicochemical Descriptors

Cross References