EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	WM92N3PY7D
EPA CompTox	DTXSID90239882

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

WM92N3PY7D

EPA CompTox

DTXSID90239882


InChI Key	RGFWHIQAWJMOBE-UHFFFAOYSA-N
Smiles	CC(=CC(=O)Oc1c(C)occc1=O)C
InChI	InChI=1S/C11H12O4/c1-7(2)6-10(13)15-11-8(3)14-5-4-9(11)12/h4-6H,1-3H3

InChI Key

RGFWHIQAWJMOBE-UHFFFAOYSA-N

Smiles

CC(=CC(=O)Oc1c(C)occc1=O)C

InChI

InChI=1S/C11H12O4/c1-7(2)6-10(13)15-11-8(3)14-5-4-9(11)12/h4-6H,1-3H3

Property Name	Value
Molecular Formula	C11H12O4
Molecular Weight	208.07
AlogP	1.82
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	2.0
Polar Surface Area	56.51
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C11H12O4

Molecular Weight

208.07

AlogP

1.82

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

2.0

Polar Surface Area

56.51

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	93917-69-2
NORMAN SUSDAT
FDA SRS	WM92N3PY7D
PubChem	16205864
ChemSpider	4896844.0

Resources

Reference

CAS NUMBER

93917-69-2

NORMAN SUSDAT

FDA SRS

WM92N3PY7D

PubChem

16205864

ChemSpider

4896844.0

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-METHYL-4-OXO-4H-PYRAN-3-YL 3-METHYL-2-BUTENOATE

Structure

Physicochemical Descriptors

Cross References