EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID70240254

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID70240254


InChI Key	IQTWUJXJPBSQDG-UHFFFAOYSA-N
Smiles	O1C=CC=C1COC(OCC=2OC=CC2)CCC
InChI	InChI=1/C14H18O4/c1-2-5-14(17-10-12-6-3-8-15-12)18-11-13-7-4-9-16-13/h3-4,6-9,14H,2,5,10-11H2,1H3

InChI Key

IQTWUJXJPBSQDG-UHFFFAOYSA-N

Smiles

O1C=CC=C1COC(OCC=2OC=CC2)CCC

InChI

InChI=1/C14H18O4/c1-2-5-14(17-10-12-6-3-8-15-12)18-11-13-7-4-9-16-13/h3-4,6-9,14H,2,5,10-11H2,1H3

Property Name	Value
Molecular Formula	C14H18O4
Molecular Weight	250.12
AlogP	3.73
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	8.0
Polar Surface Area	44.74
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C14H18O4

Molecular Weight

250.12

AlogP

3.73

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

8.0

Polar Surface Area

44.74

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	94021-99-5
NORMAN SUSDAT
PubChem	44145214

Resources

Reference

CAS NUMBER

94021-99-5

NORMAN SUSDAT

PubChem

44145214

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...

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Last update: Monday, 3 November 2025

2,2'-[BUTYLIDENEBIS(OXYMETHYLENE)]BISFURAN

Structure

Physicochemical Descriptors

Cross References