EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	06Q0V17SI9
EPA CompTox	DTXSID90203321

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

06Q0V17SI9

EPA CompTox

DTXSID90203321


InChI Key	XXVLKDRPHSFIIB-UHFFFAOYSA-N
Smiles	CN(C)CCN1C(=O)c2cccc3cc(cc(C1=O)c23)[N+]([O-])=O
InChI	InChI=1S/C16H15N3O4/c1-17(2)6-7-18-15(20)12-5-3-4-10-8-11(19(22)23)9-13(14(10)12)16(18)21/h3-5,8-9H,6-7H2,1-2H3

InChI Key

XXVLKDRPHSFIIB-UHFFFAOYSA-N

Smiles

CN(C)CCN1C(=O)c2cccc3cc(cc(C1=O)c23)[N+]([O-])=O

InChI

InChI=1S/C16H15N3O4/c1-17(2)6-7-18-15(20)12-5-3-4-10-8-11(19(22)23)9-13(14(10)12)16(18)21/h3-5,8-9H,6-7H2,1-2H3

Property Name	Value
Molecular Formula	C16H15N3O4
Molecular Weight	313.11
AlogP	1.91
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	4.0
Polar Surface Area	83.76
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C16H15N3O4

Molecular Weight

313.11

AlogP

1.91

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

4.0

Polar Surface Area

83.76

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	54824-17-8
NORMAN SUSDAT
FDA SRS	06Q0V17SI9

Resources

Reference

CAS NUMBER

54824-17-8

NORMAN SUSDAT

FDA SRS

06Q0V17SI9

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

MITONAFIDE

Structure

Physicochemical Descriptors

Cross References