EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	1PCS2LK3IM
EPA CompTox	DTXSID60189401

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

1PCS2LK3IM

EPA CompTox

DTXSID60189401


InChI Key	AJCVRKAWPQPCAA-UHFFFAOYSA-N
Smiles	CC(C)CCCOC(=O)C(C)C
InChI	InChI=1S/C10H20O2/c1-8(2)6-5-7-12-10(11)9(3)4/h8-9H,5-7H2,1-4H3

InChI Key

AJCVRKAWPQPCAA-UHFFFAOYSA-N

Smiles

CC(C)CCCOC(=O)C(C)C

InChI

InChI=1S/C10H20O2/c1-8(2)6-5-7-12-10(11)9(3)4/h8-9H,5-7H2,1-4H3

Property Name	Value
Molecular Formula	C10H20O2
Molecular Weight	172.15
AlogP	2.62
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	26.3
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C10H20O2

Molecular Weight

172.15

AlogP

2.62

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

26.3

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	35852-44-9
NORMAN SUSDAT
FDA SRS	1PCS2LK3IM
PubChem	3084616
ChemSpider	2341652.0

Resources

Reference

CAS NUMBER

35852-44-9

NORMAN SUSDAT

FDA SRS

1PCS2LK3IM

PubChem

3084616

ChemSpider

2341652.0

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-METHYLPENTYL ISOBUTYRATE

Structure

Physicochemical Descriptors

Cross References