EcoDrugPlus


Molecule Category	Free-form
UNII	745KX6V3FG
EPA CompTox	DTXSID40221994
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 ...

Molecule Category

Free-form

UNII

EPA CompTox

DTXSID40221994

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	BDOGTORASJEUBW-UHFFFAOYSA-N
Smiles	CCCCOc1ccc2C=CC(=O)Oc2c1
InChI	InChI=1S/C13H14O3/c1-2-3-8-15-11-6-4-10-5-7-13(14)16-12(10)9-11/h4-7,9H,2-3,8H2,1H3

InChI Key

BDOGTORASJEUBW-UHFFFAOYSA-N

Smiles

CCCCOc1ccc2C=CC(=O)Oc2c1

InChI

InChI=1S/C13H14O3/c1-2-3-8-15-11-6-4-10-5-7-13(14)16-12(10)9-11/h4-7,9H,2-3,8H2,1H3

Property Name	Value
Molecular Formula	C13H14O3
Molecular Weight	218.25
AlogP	3.21
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	4.0
Polar Surface Area	35.53
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C13H14O3

Molecular Weight

218.25

AlogP

3.21

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

4.0

Polar Surface Area

35.53

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	71783-00-1
ChEMBL	CHEMBL571514
FDA SRS	745KX6V3FG
PubChem	156219
SureChEMBL	SCHEMBL6686295
ZINC	ZINC02950199

Resources

Reference

CAS NUMBER

ChEMBL

FDA SRS

PubChem

SureChEMBL

ZINC

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

7-BUTOXYCOUMARIN

Structure

Physicochemical Descriptors

Cross References