EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	IA0Z48P13W
EPA CompTox	DTXSID501317249

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

IA0Z48P13W

EPA CompTox

DTXSID501317249


InChI Key	VENIIVIRETXKSV-BQYQJAHWSA-N
Smiles	CCCCCCC=CC#CCCCCCCCC(O)=O
InChI	InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8H,2-6,11-17H2,1H3,(H,19,20)/b8-7+

InChI Key

VENIIVIRETXKSV-BQYQJAHWSA-N

Smiles

CCCCCCC=CC#CCCCCCCCC(O)=O

InChI

InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8H,2-6,11-17H2,1H3,(H,19,20)/b8-7+

Property Name	Value
Molecular Formula	C18H30O2
Molecular Weight	278.22
AlogP	5.33
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	12.0
Polar Surface Area	37.3
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C18H30O2

Molecular Weight

278.22

AlogP

5.33

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

12.0

Polar Surface Area

37.3

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	557-58-4
NORMAN SUSDAT
FDA SRS	IA0Z48P13W
PubChem	92809
ChemSpider	4472113.0

Resources

Reference

CAS NUMBER

557-58-4

NORMAN SUSDAT

FDA SRS

IA0Z48P13W

PubChem

92809

ChemSpider

4472113.0

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

XIMENYNIC ACID

Structure

Physicochemical Descriptors

Cross References