EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	M4I088X8XQ
EPA CompTox	DTXSID60866866

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

M4I088X8XQ

EPA CompTox

DTXSID60866866


InChI Key	HEJVROKEIMJTIN-UHFFFAOYSA-N
Smiles	CCC(C)c1cc(cc(c1OC(=O)Oc2ccc(cc2[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O
InChI	InChI=1S/C17H14N4O11/c1-3-9(2)12-6-11(19(25)26)8-14(21(29)30)16(12)32-17(22)31-15-5-4-10(18(23)24)7-13(15)20(27)28/h4-9H,3H2,1-2H3

InChI Key

HEJVROKEIMJTIN-UHFFFAOYSA-N

Smiles

CCC(C)c1cc(cc(c1OC(=O)Oc2ccc(cc2[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O

InChI

InChI=1S/C17H14N4O11/c1-3-9(2)12-6-11(19(25)26)8-14(21(29)30)16(12)32-17(22)31-15-5-4-10(18(23)24)7-13(15)20(27)28/h4-9H,3H2,1-2H3

Property Name	Value
Molecular Formula	C17H14N4O11
Molecular Weight	450.07
AlogP	4.41
Hydrogen Bond Acceptor	11.0
Number of Rotational Bond	8.0
Polar Surface Area	208.09
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C17H14N4O11

Molecular Weight

450.07

AlogP

4.41

Hydrogen Bond Acceptor

11.0

Number of Rotational Bond

8.0

Polar Surface Area

208.09

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	61614-62-8
NORMAN SUSDAT
FDA SRS	M4I088X8XQ

Resources

Reference

CAS NUMBER

61614-62-8

NORMAN SUSDAT

FDA SRS

M4I088X8XQ

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

DINOFENATE

Structure

Physicochemical Descriptors

Cross References