EcoDrugPlus


Keyword(s):	Plastic additives ; Food Contact Chemicals
Molecule Category	Free-form
UNII	HXR5BK5BRC
EPA CompTox	DTXSID20430744

Keyword(s):

Plastic additives ; Food Contact Chemicals

Molecule Category

Free-form

UNII

HXR5BK5BRC

EPA CompTox

DTXSID20430744


InChI Key	LJAGLQVRUZWQGK-UHFFFAOYSA-N
Smiles	O=C1CCCCCCCC(=O)O1
InChI	InChI=1S/C9H14O3/c10-8-6-4-2-1-3-5-7-9(11)12-8/h1-7H2

InChI Key

LJAGLQVRUZWQGK-UHFFFAOYSA-N

Smiles

O=C1CCCCCCCC(=O)O1

InChI

InChI=1S/C9H14O3/c10-8-6-4-2-1-3-5-7-9(11)12-8/h1-7H2

Property Name	Value
Molecular Formula	C9H14O3
Molecular Weight	170.09
AlogP	1.8
Hydrogen Bond Acceptor	3.0
Polar Surface Area	43.37
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C9H14O3

Molecular Weight

170.09

AlogP

1.8

Hydrogen Bond Acceptor

3.0

Polar Surface Area

43.37

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	4196-95-6
NORMAN SUSDAT
FDA SRS	HXR5BK5BRC

Resources

Reference

CAS NUMBER

4196-95-6

NORMAN SUSDAT

FDA SRS

HXR5BK5BRC

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

AZELAIC ANHYDRIDE

Structure

Physicochemical Descriptors

Cross References