EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	YC7999GZG3
EPA CompTox	DTXSID20240941

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

YC7999GZG3

EPA CompTox

DTXSID20240941


InChI Key	JDOPMTLEFYDNNZ-VMPITWQZSA-N
Smiles	CCC=C(C)C(=O)Oc1c(C)occc1=O
InChI	InChI=1S/C12H14O4/c1-4-5-8(2)12(14)16-11-9(3)15-7-6-10(11)13/h5-7H,4H2,1-3H3/b8-5+

InChI Key

JDOPMTLEFYDNNZ-VMPITWQZSA-N

Smiles

CCC=C(C)C(=O)Oc1c(C)occc1=O

InChI

InChI=1S/C12H14O4/c1-4-5-8(2)12(14)16-11-9(3)15-7-6-10(11)13/h5-7H,4H2,1-3H3/b8-5+

Property Name	Value
Molecular Formula	C12H14O4
Molecular Weight	222.09
AlogP	2.21
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	3.0
Polar Surface Area	56.51
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C12H14O4

Molecular Weight

222.09

AlogP

2.21

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

3.0

Polar Surface Area

56.51

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	94199-66-3
NORMAN SUSDAT
FDA SRS	YC7999GZG3
PubChem	16206045
ChemSpider	21167055.0

Resources

Reference

CAS NUMBER

94199-66-3

NORMAN SUSDAT

FDA SRS

YC7999GZG3

PubChem

16206045

ChemSpider

21167055.0

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...

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

Last update: Monday, 3 November 2025

2-METHYL-4-OXO-4H-PYRAN-3-YL 2-METHYL-PENT-2-EN-1-OATE

Structure

Physicochemical Descriptors

Cross References