EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	FJA253248W
EPA CompTox	DTXSID2035774

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

FJA253248W

EPA CompTox

DTXSID2035774


InChI Key	QIRGIHPYVVKWTO-WAYWQWQTSA-N
Smiles	CCCC/C=CCCCCCCCCCCCC=O
InChI	InChI=1S/C18H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h5-6,18H,2-4,7-17H2,1H3/b6-5-

InChI Key

QIRGIHPYVVKWTO-WAYWQWQTSA-N

Smiles

CCCC/C=CCCCCCCCCCCCC=O

InChI

InChI=1S/C18H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h5-6,18H,2-4,7-17H2,1H3/b6-5-

Property Name	Value
Molecular Formula	C18H34O1
Molecular Weight	266.26
AlogP	6.22
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	15.0
Polar Surface Area	17.07
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C18H34O1

Molecular Weight

266.26

AlogP

6.22

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

15.0

Polar Surface Area

17.07

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	58594-45-9
NORMAN SUSDAT
FDA SRS	FJA253248W
PubChem	5364497
ChemSpider	4516649.0

Resources

Reference

CAS NUMBER

58594-45-9

NORMAN SUSDAT

FDA SRS

FJA253248W

PubChem

5364497

ChemSpider

4516649.0

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

(Z)-13-OCTADECENAL

Structure

Physicochemical Descriptors

Cross References