EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	X2E3XS3QPN
EPA CompTox	DTXSID3072587

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

X2E3XS3QPN

EPA CompTox

DTXSID3072587


InChI Key	HFHMAFJEDGPVNB-UHFFFAOYSA-N
Smiles	CCCC(=O)Oc1ccc(CCC(=O)C)cc1
InChI	InChI=1S/C14H18O3/c1-3-4-14(16)17-13-9-7-12(8-10-13)6-5-11(2)15/h7-10H,3-6H2,1-2H3

InChI Key

HFHMAFJEDGPVNB-UHFFFAOYSA-N

Smiles

CCCC(=O)Oc1ccc(CCC(=O)C)cc1

InChI

InChI=1S/C14H18O3/c1-3-4-14(16)17-13-9-7-12(8-10-13)6-5-11(2)15/h7-10H,3-6H2,1-2H3

Property Name	Value
Molecular Formula	C14H18O3
Molecular Weight	234.13
AlogP	2.91
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	6.0
Polar Surface Area	43.37
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C14H18O3

Molecular Weight

234.13

AlogP

2.91

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

6.0

Polar Surface Area

43.37

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	72727-70-9
NORMAN SUSDAT
FDA SRS	X2E3XS3QPN
PubChem	95848
ChemSpider	86526.0

Resources

Reference

CAS NUMBER

72727-70-9

NORMAN SUSDAT

FDA SRS

X2E3XS3QPN

PubChem

95848

ChemSpider

86526.0

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

4-(3-OXOBUTYL)PHENYL BUTYRATE

Structure

Physicochemical Descriptors

Cross References