EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4E54MNW376
EPA CompTox	DTXSID601271084

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4E54MNW376

EPA CompTox

DTXSID601271084


InChI Key	OVNNCFCHTKRDGZ-UHFFFAOYSA-N
Smiles	O=C(OCC(=CCC)C)C(C)C
InChI	InChI=1/C10H18O2/c1-5-6-9(4)7-12-10(11)8(2)3/h6,8H,5,7H2,1-4H3

InChI Key

OVNNCFCHTKRDGZ-UHFFFAOYSA-N

Smiles

O=C(OCC(=CCC)C)C(C)C

InChI

InChI=1/C10H18O2/c1-5-6-9(4)7-12-10(11)8(2)3/h6,8H,5,7H2,1-4H3

Property Name	Value
Molecular Formula	C10H18O2
Molecular Weight	170.13
AlogP	2.54
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	26.3
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C10H18O2

Molecular Weight

170.13

AlogP

2.54

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

26.3

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	94133-56-9
NORMAN SUSDAT
FDA SRS	4E54MNW376
PubChem	3023638

Resources

Reference

CAS NUMBER

94133-56-9

NORMAN SUSDAT

FDA SRS

4E54MNW376

PubChem

3023638

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...

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Last update: Monday, 3 November 2025

2-METHYLPENT-2-ENYL ISOBUTYRATE

Structure

Physicochemical Descriptors

Cross References