EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	534I52PVWH
EPA CompTox	DTXSID5046851

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

534I52PVWH

EPA CompTox

DTXSID5046851


InChI Key	JHAYEQICABJSTP-UHFFFAOYSA-N
Smiles	CCCCCCCCCCOc1cc2c(cc1OCC)ncc(c2O)C(=O)OCC
InChI	InChI=1S/C24H35NO5/c1-4-7-8-9-10-11-12-13-14-30-21-15-18-20(16-22(21)28-5-2)25-17-19(23(18)26)24(27)29-6-3/h15-17H,4-14H2,1-3H3,(H,25,26)

InChI Key

JHAYEQICABJSTP-UHFFFAOYSA-N

Smiles

CCCCCCCCCCOc1cc2c(cc1OCC)ncc(c2O)C(=O)OCC

InChI

InChI=1S/C24H35NO5/c1-4-7-8-9-10-11-12-13-14-30-21-15-18-20(16-22(21)28-5-2)25-17-19(23(18)26)24(27)29-6-3/h15-17H,4-14H2,1-3H3,(H,25,26)

Property Name	Value
Molecular Formula	C24H35N1O5
Molecular Weight	417.25
AlogP	5.62
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	14.0
Polar Surface Area	77.62
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C24H35N1O5

Molecular Weight

417.25

AlogP

5.62

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

14.0

Polar Surface Area

77.62

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	18507-89-6
NORMAN SUSDAT
FDA SRS	534I52PVWH
PubChem	29112
ChemSpider	27081.0

Resources

Reference

CAS NUMBER

18507-89-6

NORMAN SUSDAT

FDA SRS

534I52PVWH

PubChem

29112

ChemSpider

27081.0

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

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