EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	F9ESD8LYSQ
EPA CompTox	DTXSID40864683

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

F9ESD8LYSQ

EPA CompTox

DTXSID40864683


InChI Key	PWKJMPFEQOHBAC-UHFFFAOYSA-N
Smiles	CCCC[C@@H](CC)CCC([O-])=O
InChI	InChI=1S/C10H20O2/c1-3-5-6-9(4-2)7-8-10(11)12/h9H,3-8H2,1-2H3,(H,11,12)/p-1/t9-/m1/s1

InChI Key

PWKJMPFEQOHBAC-UHFFFAOYSA-N

Smiles

CCCC[C@@H](CC)CCC([O-])=O

InChI

InChI=1S/C10H20O2/c1-3-5-6-9(4-2)7-8-10(11)12/h9H,3-8H2,1-2H3,(H,11,12)/p-1/t9-/m1/s1

Property Name	Value
Molecular Formula	C10H20O2
Molecular Weight	171.14
AlogP	1.73
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	40.13
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C10H20O2

Molecular Weight

171.14

AlogP

1.73

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

7.0

Polar Surface Area

40.13

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	16493-80-4
NORMAN SUSDAT
FDA SRS	F9ESD8LYSQ
PubChem	61840
ChemSpider	55713.0

Resources

Reference

CAS NUMBER

16493-80-4

NORMAN SUSDAT

FDA SRS

F9ESD8LYSQ

PubChem

61840

ChemSpider

55713.0

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

OCTANOIC ACID, 4-ETHYL-

Structure

Physicochemical Descriptors

Cross References