EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
UNII	L193398KLN
EPA CompTox	DTXSID2052528

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

UNII

L193398KLN

EPA CompTox

DTXSID2052528


InChI Key	ZKPFRIDJMMOODR-UHFFFAOYSA-N
Smiles	CCCCCCC(C)C=O
InChI	InChI=1S/C9H18O/c1-3-4-5-6-7-9(2)8-10/h8-9H,3-7H2,1-2H3

InChI Key

ZKPFRIDJMMOODR-UHFFFAOYSA-N

Smiles

CCCCCCC(C)C=O

InChI

InChI=1S/C9H18O/c1-3-4-5-6-7-9(2)8-10/h8-9H,3-7H2,1-2H3

Property Name	Value
Molecular Formula	C9H18O1
Molecular Weight	142.14
AlogP	2.79
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	17.07
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C9H18O1

Molecular Weight

142.14

AlogP

2.79

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

17.07

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	7786-29-0
NORMAN SUSDAT
FDA SRS	L193398KLN
PubChem	24583
ChemSpider	22986.0

Resources

Reference

CAS NUMBER

7786-29-0

NORMAN SUSDAT

FDA SRS

L193398KLN

PubChem

24583

ChemSpider

22986.0

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

2-METHYLOCTANAL

Structure

Physicochemical Descriptors

Cross References