EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID00162839

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID00162839


InChI Key	FHHVRYIJXFUASF-UHFFFAOYSA-N
Smiles	OCCc1ccc(OCC(O)C=O)cc1
InChI	InChI=1S/C11H14O4/c12-6-5-9-1-3-11(4-2-9)15-8-10(14)7-13/h1-4,7,10,12,14H,5-6,8H2

InChI Key

FHHVRYIJXFUASF-UHFFFAOYSA-N

Smiles

OCCc1ccc(OCC(O)C=O)cc1

InChI

InChI=1S/C11H14O4/c12-6-5-9-1-3-11(4-2-9)15-8-10(14)7-13/h1-4,7,10,12,14H,5-6,8H2

Property Name	Value
Molecular Formula	C11H14O4
Molecular Weight	210.09
AlogP	0.16
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	66.76
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C11H14O4

Molecular Weight

210.09

AlogP

0.16

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

66.76

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	1449-68-9
NORMAN SUSDAT

Resources

Reference

CAS NUMBER

1449-68-9

NORMAN SUSDAT

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...

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

Last update: Monday, 3 November 2025

2-BROMOSELENOPHENE

Structure

Physicochemical Descriptors

Cross References