EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	B5RKR9Y63Y
EPA CompTox	DTXSID50863102

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

B5RKR9Y63Y

EPA CompTox

DTXSID50863102


InChI Key	WBLXZPHICYCDGN-UHFFFAOYSA-N
Smiles	CCCCOCC(O)COc1ccccc1
InChI	InChI=1S/C13H20O3/c1-2-3-9-15-10-12(14)11-16-13-7-5-4-6-8-13/h4-8,12,14H,2-3,9-11H2,1H3

InChI Key

WBLXZPHICYCDGN-UHFFFAOYSA-N

Smiles

CCCCOCC(O)COc1ccccc1

InChI

InChI=1S/C13H20O3/c1-2-3-9-15-10-12(14)11-16-13-7-5-4-6-8-13/h4-8,12,14H,2-3,9-11H2,1H3

Property Name	Value
Molecular Formula	C13H20O3
Molecular Weight	224.14
AlogP	2.24
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	8.0
Polar Surface Area	38.69
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C13H20O3

Molecular Weight

224.14

AlogP

2.24

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

8.0

Polar Surface Area

38.69

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	3102-00-9
NORMAN SUSDAT
FDA SRS	B5RKR9Y63Y
PubChem	71119
ChemSpider	64270.0

Resources

Reference

CAS NUMBER

3102-00-9

NORMAN SUSDAT

FDA SRS

B5RKR9Y63Y

PubChem

71119

ChemSpider

64270.0

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

FEBUPROL

Structure

Physicochemical Descriptors

Cross References