EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	UH430IGW0C
EPA CompTox	DTXSID6020191

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

UH430IGW0C

EPA CompTox

DTXSID6020191


InChI Key	MWJSMPQOVHQYTE-UHFFFAOYSA-N
Smiles	CNc1c(cc(cc1)N(CCO)CCO)[N+](=O)[O-]
InChI	InChI=1S/C11H17N3O4/c1-12-10-3-2-9(8-11(10)14(17)18)13(4-6-15)5-7-16/h2-3,8,12,15-16H,4-7H2,1H3

InChI Key

MWJSMPQOVHQYTE-UHFFFAOYSA-N

Smiles

CNc1c(cc(cc1)N(CCO)CCO)[N+](=O)[O-]

InChI

InChI=1S/C11H17N3O4/c1-12-10-3-2-9(8-11(10)14(17)18)13(4-6-15)5-7-16/h2-3,8,12,15-16H,4-7H2,1H3

Property Name	Value
Molecular Formula	C11H17N3O4
Molecular Weight	255.12
AlogP	0.43
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	7.0
Polar Surface Area	98.87
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C11H17N3O4

Molecular Weight

255.12

AlogP

0.43

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

7.0

Polar Surface Area

98.87

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	2784-94-3
NORMAN SUSDAT
FDA SRS	UH430IGW0C
PubChem	17734
ChemSpider	16758.0

Resources

Reference

CAS NUMBER

2784-94-3

NORMAN SUSDAT

FDA SRS

UH430IGW0C

PubChem

17734

ChemSpider

16758.0

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

HC BLUE 1

Structure

Physicochemical Descriptors

Cross References