EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	639H4QR04O
EPA CompTox	DTXSID60146352

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

639H4QR04O

EPA CompTox

DTXSID60146352


InChI Key	YHSOWKGIYXECIF-UHFFFAOYSA-N
Smiles	OCCCNc1ccc(cc1[N+]([O-])=O)N(CCO)CCO
InChI	InChI=1S/C13H21N3O5/c17-7-1-4-14-12-3-2-11(10-13(12)16(20)21)15(5-8-18)6-9-19/h2-3,10,14,17-19H,1,4-9H2

InChI Key

YHSOWKGIYXECIF-UHFFFAOYSA-N

Smiles

OCCCNc1ccc(cc1[N+]([O-])=O)N(CCO)CCO

InChI

InChI=1S/C13H21N3O5/c17-7-1-4-14-12-3-2-11(10-13(12)16(20)21)15(5-8-18)6-9-19/h2-3,10,14,17-19H,1,4-9H2

Property Name	Value
Molecular Formula	C13H21N3O5
Molecular Weight	299.15
AlogP	0.18
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	10.0
Polar Surface Area	119.1
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C13H21N3O5

Molecular Weight

299.15

AlogP

0.18

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

10.0

Polar Surface Area

119.1

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	104226-19-9
NORMAN SUSDAT
FDA SRS	639H4QR04O
PubChem	13907760
ChemSpider	11232305.0

Resources

Reference

CAS NUMBER

104226-19-9

NORMAN SUSDAT

FDA SRS

639H4QR04O

PubChem

13907760

ChemSpider

11232305.0

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 VIOLET NO. 2

Structure

Physicochemical Descriptors

Cross References