EcoDrugPlus


Keyword(s):	Food Contact Chemicals ; Plastic additives ; Indoor Environment Substances ; Drinking Water Chemicals
Molecule Category	Free-form
UNII	97SEH7577T
EPA CompTox	DTXSID3021641

Keyword(s):

Food Contact Chemicals ; Plastic additives ; Indoor Environment Substances ; Drinking Water Chemicals

Molecule Category

Free-form

UNII

97SEH7577T

EPA CompTox

DTXSID3021641


InChI Key	FBUKVWPVBMHYJY-UHFFFAOYSA-N
Smiles	CCCCCCCCC(O)=O
InChI	InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11)

InChI Key

FBUKVWPVBMHYJY-UHFFFAOYSA-N

Smiles

CCCCCCCCC(O)=O

InChI

InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11)

Property Name	Value
Molecular Formula	C9H18O2
Molecular Weight	158.13
AlogP	2.82
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	37.3
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C9H18O2

Molecular Weight

158.13

AlogP

2.82

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

7.0

Polar Surface Area

37.3

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	112-05-0
NORMAN SUSDAT
FDA SRS	97SEH7577T
PubChem	8158
ChemSpider	7866.0

Resources

Reference

CAS NUMBER

112-05-0

NORMAN SUSDAT

FDA SRS

97SEH7577T

PubChem

8158

ChemSpider

7866.0

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

NONANOIC ACID

Structure

Physicochemical Descriptors

Cross References