EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	P35CN794AQ
EPA CompTox	DTXSID30221367

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

P35CN794AQ

EPA CompTox

DTXSID30221367


InChI Key	NYIALINCMIXBSP-UHFFFAOYSA-N
Smiles	CC(C)CCOC(=O)CCC(=O)C
InChI	InChI=1S/C10H18O3/c1-8(2)6-7-13-10(12)5-4-9(3)11/h8H,4-7H2,1-3H3

InChI Key

NYIALINCMIXBSP-UHFFFAOYSA-N

Smiles

CC(C)CCOC(=O)CCC(=O)C

InChI

InChI=1S/C10H18O3/c1-8(2)6-7-13-10(12)5-4-9(3)11/h8H,4-7H2,1-3H3

Property Name	Value
Molecular Formula	C10H18O3
Molecular Weight	186.13
AlogP	1.94
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	6.0
Polar Surface Area	43.37
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C10H18O3

Molecular Weight

186.13

AlogP

1.94

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

6.0

Polar Surface Area

43.37

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	71172-75-3
NORMAN SUSDAT
FDA SRS	P35CN794AQ
PubChem	522404
ChemSpider	455695.0

Resources

Reference

CAS NUMBER

71172-75-3

NORMAN SUSDAT

FDA SRS

P35CN794AQ

PubChem

522404

ChemSpider

455695.0

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

ISOAMYL LEVULINATE

Structure

Physicochemical Descriptors

Cross References