EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
UNII	4837010H8C
EPA CompTox	DTXSID8058619

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

UNII

4837010H8C

EPA CompTox

DTXSID8058619


InChI Key	ZQPPMHVWECSIRJ-MDZDMXLPSA-N
Smiles	CCCCCCCC/C=C/CCCCCCCC(=O)O
InChI	InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9+

InChI Key

ZQPPMHVWECSIRJ-MDZDMXLPSA-N

Smiles

CCCCCCCC/C=C/CCCCCCCC(=O)O

InChI

InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9+

Property Name	Value
Molecular Formula	C18H34O2
Molecular Weight	282.26
AlogP	6.11
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	15.0
Polar Surface Area	37.3
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C18H34O2

Molecular Weight

282.26

AlogP

6.11

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

15.0

Polar Surface Area

37.3

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	112-79-8
NORMAN SUSDAT
FDA SRS	4837010H8C
PubChem	637517

Resources

Reference

CAS NUMBER

112-79-8

NORMAN SUSDAT

FDA SRS

4837010H8C

PubChem

637517

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

(E)-9-OCTADECENOIC ACID

Structure

Physicochemical Descriptors

Cross References