EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	JZG115B8H5
EPA CompTox	DTXSID3040352

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

JZG115B8H5

EPA CompTox

DTXSID3040352


InChI Key	XDKCUKXYCDHHCI-RMKNXTFCSA-N
Smiles	CCCCC(c1c(OC(/C=C/C)=O)c([N+]([O-])=O)cc([N+]([O-])=O)c1)CCC
InChI	InChI=1S/C18H24N2O6/c1-4-7-10-13(8-5-2)15-11-14(19(22)23)12-16(20(24)25)18(15)26-17(21)9-6-3/h6,9,11-13H,4-5,7-8,10H2,1-3H3/b9-6+

InChI Key

XDKCUKXYCDHHCI-RMKNXTFCSA-N

Smiles

CCCCC(c1c(OC(/C=C/C)=O)c([N+]([O-])=O)cc([N+]([O-])=O)c1)CCC

InChI

InChI=1S/C18H24N2O6/c1-4-7-10-13(8-5-2)15-11-14(19(22)23)12-16(20(24)25)18(15)26-17(21)9-6-3/h6,9,11-13H,4-5,7-8,10H2,1-3H3/b9-6+

Property Name	Value
Molecular Formula	C18H24N2O6
Molecular Weight	364.16
AlogP	5.06
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	10.0
Polar Surface Area	112.58
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C18H24N2O6

Molecular Weight

364.16

AlogP

5.06

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

10.0

Polar Surface Area

112.58

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	39300-45-3
NORMAN SUSDAT
FDA SRS	JZG115B8H5
PubChem	18772432
ChemSpider	32700173.0

Resources

Reference

CAS NUMBER

39300-45-3

NORMAN SUSDAT

FDA SRS

JZG115B8H5

PubChem

18772432

ChemSpider

32700173.0

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

DINOCAP

Structure

Physicochemical Descriptors

Cross References