EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	BVE6BKQ6L2
EPA CompTox	DTXSID70239709

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

BVE6BKQ6L2

EPA CompTox

DTXSID70239709


InChI Key	YVDBHRIILLVEBJ-UHFFFAOYSA-N
Smiles	CCCC(=O)Oc1c(CC)occc1=O
InChI	InChI=1S/C11H14O4/c1-3-5-10(13)15-11-8(12)6-7-14-9(11)4-2/h6-7H,3-5H2,1-2H3

InChI Key

YVDBHRIILLVEBJ-UHFFFAOYSA-N

Smiles

CCCC(=O)Oc1c(CC)occc1=O

InChI

InChI=1S/C11H14O4/c1-3-5-10(13)15-11-8(12)6-7-14-9(11)4-2/h6-7H,3-5H2,1-2H3

Property Name	Value
Molecular Formula	C11H14O4
Molecular Weight	210.09
AlogP	1.91
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	4.0
Polar Surface Area	56.51
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C11H14O4

Molecular Weight

210.09

AlogP

1.91

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

4.0

Polar Surface Area

56.51

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	93805-72-2
NORMAN SUSDAT
FDA SRS	BVE6BKQ6L2
PubChem	16205802
ChemSpider	2288991.0

Resources

Reference

CAS NUMBER

93805-72-2

NORMAN SUSDAT

FDA SRS

BVE6BKQ6L2

PubChem

16205802

ChemSpider

2288991.0

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, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

2-ETHYL-4-OXO-4H-PYRAN-3-YL BUTYRATE

Structure

Physicochemical Descriptors

Cross References