EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	67UL5TM8VF
EPA CompTox	DTXSID5067897

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

67UL5TM8VF

EPA CompTox

DTXSID5067897


InChI Key	UOOWECZOWUNYLA-UHFFFAOYSA-N
Smiles	CCCCCC/C(=C/C(=O)O)/C
InChI	InChI=1S/C10H18O2/c1-3-4-5-6-7-9(2)8-10(11)12/h8H,3-7H2,1-2H3,(H,11,12)/b9-8+

InChI Key

UOOWECZOWUNYLA-UHFFFAOYSA-N

Smiles

CCCCCC/C(=C/C(=O)O)/C

InChI

InChI=1S/C10H18O2/c1-3-4-5-6-7-9(2)8-10(11)12/h8H,3-7H2,1-2H3,(H,11,12)/b9-8+

Property Name	Value
Molecular Formula	C10H18O2
Molecular Weight	170.13
AlogP	2.99
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	37.3
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C10H18O2

Molecular Weight

170.13

AlogP

2.99

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

37.3

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	35205-76-6
NORMAN SUSDAT
FDA SRS	67UL5TM8VF
PubChem	118786
ChemSpider	4445794.0

Resources

Reference

CAS NUMBER

35205-76-6

NORMAN SUSDAT

FDA SRS

67UL5TM8VF

PubChem

118786

ChemSpider

4445794.0

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

2-NONENOIC ACID, 3-METHYL-

Structure

Physicochemical Descriptors

Cross References