EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID10864418

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID10864418


InChI Key	SEILDMUKBMYIEZ-UHFFFAOYSA-N
Smiles	O1C=CC=C1C(OCC)OCC
InChI	InChI=1/C9H14O3/c1-3-10-9(11-4-2)8-6-5-7-12-8/h5-7,9H,3-4H2,1-2H3

InChI Key

SEILDMUKBMYIEZ-UHFFFAOYSA-N

Smiles

O1C=CC=C1C(OCC)OCC

InChI

InChI=1/C9H14O3/c1-3-10-9(11-4-2)8-6-5-7-12-8/h5-7,9H,3-4H2,1-2H3

Property Name	Value
Molecular Formula	C9H14O3
Molecular Weight	170.09
AlogP	2.35
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	5.0
Polar Surface Area	31.6
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C9H14O3

Molecular Weight

170.09

AlogP

2.35

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

5.0

Polar Surface Area

31.6

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	13529-27-6
NORMAN SUSDAT
PubChem	83553

Resources

Reference

CAS NUMBER

13529-27-6

NORMAN SUSDAT

PubChem

83553

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-FURALDEHYDE-DIETHYLACETAL

Structure

Physicochemical Descriptors

Cross References