EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	SHC6U8F5ER
EPA CompTox	DTXSID80203537

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

SHC6U8F5ER

EPA CompTox

DTXSID80203537


InChI Key	IRSFLDGTOHBADP-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCC1=C(C(=O)C=C(C1=O)O)O
InChI	InChI=1S/C17H26O4/c1-2-3-4-5-6-7-8-9-10-11-13-16(20)14(18)12-15(19)17(13)21/h12,18,21H,2-11H2,1H3

InChI Key

IRSFLDGTOHBADP-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCC1=C(C(=O)C=C(C1=O)O)O

InChI

InChI=1S/C17H26O4/c1-2-3-4-5-6-7-8-9-10-11-13-16(20)14(18)12-15(19)17(13)21/h12,18,21H,2-11H2,1H3

Property Name	Value
Molecular Formula	C17H26O4
Molecular Weight	294.18
AlogP	4.31
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	10.0
Polar Surface Area	74.6
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C17H26O4

Molecular Weight

294.18

AlogP

4.31

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

10.0

Polar Surface Area

74.6

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	550-24-3
NORMAN SUSDAT
FDA SRS	SHC6U8F5ER
PubChem	3218
ChemSpider	3105.0

Resources

Reference

CAS NUMBER

550-24-3

NORMAN SUSDAT

FDA SRS

SHC6U8F5ER

PubChem

3218

ChemSpider

3105.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

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Structure

Physicochemical Descriptors

Cross References