EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	THY0NZ2Z72
EPA CompTox	DTXSID0066246

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

THY0NZ2Z72

EPA CompTox

DTXSID0066246


InChI Key	WKPUJZVCZXWKCK-UHFFFAOYSA-N
Smiles	CCCC(=O)Oc1cc2c(cc1)c(C)cc(=O)o2
InChI	InChI=1S/C14H14O4/c1-3-4-13(15)17-10-5-6-11-9(2)7-14(16)18-12(11)8-10/h5-8H,3-4H2,1-2H3

InChI Key

WKPUJZVCZXWKCK-UHFFFAOYSA-N

Smiles

CCCC(=O)Oc1cc2c(cc1)c(C)cc(=O)o2

InChI

InChI=1S/C14H14O4/c1-3-4-13(15)17-10-5-6-11-9(2)7-14(16)18-12(11)8-10/h5-8H,3-4H2,1-2H3

Property Name	Value
Molecular Formula	C14H14O4
Molecular Weight	246.09
AlogP	2.81
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	3.0
Polar Surface Area	56.51
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C14H14O4

Molecular Weight

246.09

AlogP

2.81

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

3.0

Polar Surface Area

56.51

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	17695-46-4
NORMAN SUSDAT
FDA SRS	THY0NZ2Z72
PubChem	87247
ChemSpider	78704.0

Resources

Reference

CAS NUMBER

17695-46-4

NORMAN SUSDAT

FDA SRS

THY0NZ2Z72

PubChem

87247

ChemSpider

78704.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

BUTANOIC ACID, 4-METHYL-2-OXO-2H-1-BENZOPYRAN-7-YL ESTER

Structure

Physicochemical Descriptors

Cross References