EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID70430855

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID70430855


InChI Key	BLAYUKYLAGRIMQ-UHFFFAOYSA-N
Smiles	CC(=O)OCC(CCOCc1ccccc1)COC(C)=O
InChI	InChI=1S/C16H22O5/c1-13(17)20-11-16(12-21-14(2)18)8-9-19-10-15-6-4-3-5-7-15/h3-7,16H,8-12H2,1-2H3

InChI Key

BLAYUKYLAGRIMQ-UHFFFAOYSA-N

Smiles

CC(=O)OCC(CCOCc1ccccc1)COC(C)=O

InChI

InChI=1S/C16H22O5/c1-13(17)20-11-16(12-21-14(2)18)8-9-19-10-15-6-4-3-5-7-15/h3-7,16H,8-12H2,1-2H3

Property Name	Value
Molecular Formula	C16H22O5
Molecular Weight	294.15
AlogP	2.34
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	9.0
Polar Surface Area	61.83
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C16H22O5

Molecular Weight

294.15

AlogP

2.34

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

9.0

Polar Surface Area

61.83

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	131266-10-9
NORMAN SUSDAT
PubChem	9796142
ChemSpider	7971908.0

Resources

Reference

CAS NUMBER

131266-10-9

NORMAN SUSDAT

PubChem

9796142

ChemSpider

7971908.0

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

2-[(ACETYLOXY)METHYL]-4-(BENZYLOXY)BUTYL ACETATE (NON-PREFERRED NAME)

Structure

Physicochemical Descriptors

Cross References