EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	6C0EL1931V
EPA CompTox	DTXSID6020193

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

6C0EL1931V

EPA CompTox

DTXSID6020193


InChI Key	MIWUTEVJIISHCP-UHFFFAOYSA-N
Smiles	OCCNc1ccc(cc1[N+]([O-])=O)N(CCO)CCO
InChI	InChI=1S/C12H19N3O5/c16-6-3-13-11-2-1-10(9-12(11)15(19)20)14(4-7-17)5-8-18/h1-2,9,13,16-18H,3-8H2

InChI Key

MIWUTEVJIISHCP-UHFFFAOYSA-N

Smiles

OCCNc1ccc(cc1[N+]([O-])=O)N(CCO)CCO

InChI

InChI=1S/C12H19N3O5/c16-6-3-13-11-2-1-10(9-12(11)15(19)20)14(4-7-17)5-8-18/h1-2,9,13,16-18H,3-8H2

Property Name	Value
Molecular Formula	C12H19N3O5
Molecular Weight	285.13
AlogP	-0.21
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	9.0
Polar Surface Area	119.1
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C12H19N3O5

Molecular Weight

285.13

AlogP

-0.21

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

9.0

Polar Surface Area

119.1

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	33229-34-4
NORMAN SUSDAT
FDA SRS	6C0EL1931V
PubChem	36383
ChemSpider	33439.0

Resources

Reference

CAS NUMBER

33229-34-4

NORMAN SUSDAT

FDA SRS

6C0EL1931V

PubChem

36383

ChemSpider

33439.0

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 2

Structure

Physicochemical Descriptors

Cross References