EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	WX95P3767J
EPA CompTox	DTXSID90202379

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

WX95P3767J

EPA CompTox

DTXSID90202379


InChI Key	IJZWZSGPEJOCHI-UHFFFAOYSA-N
Smiles	CCCCOC(=O)C=C(C)C
InChI	InChI=1S/C9H16O2/c1-4-5-6-11-9(10)7-8(2)3/h7H,4-6H2,1-3H3

InChI Key

IJZWZSGPEJOCHI-UHFFFAOYSA-N

Smiles

CCCCOC(=O)C=C(C)C

InChI

InChI=1S/C9H16O2/c1-4-5-6-11-9(10)7-8(2)3/h7H,4-6H2,1-3H3

Property Name	Value
Molecular Formula	C9H16O2
Molecular Weight	156.12
AlogP	2.3
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	26.3
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C9H16O2

Molecular Weight

156.12

AlogP

2.3

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

26.3

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	54056-51-8
NORMAN SUSDAT
FDA SRS	WX95P3767J
PubChem	104679
ChemSpider	94501.0

Resources

Reference

CAS NUMBER

54056-51-8

NORMAN SUSDAT

FDA SRS

WX95P3767J

PubChem

104679

ChemSpider

94501.0

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

BUTYL 3-METHYL-2-BUTENOATE

Structure

Physicochemical Descriptors

Cross References