EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID60240824

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID60240824


InChI Key	ASAQRGCLIPUSEK-UHFFFAOYSA-N
Smiles	Cl.Nc1c(cc(cc1)N(CCO)CCO)[N+](=O)[O-]
InChI	InChI=1S/C10H15N3O4/c11-9-2-1-8(7-10(9)13(16)17)12(3-5-14)4-6-15/h1-2,7,14-15H,3-6,11H2

InChI Key

ASAQRGCLIPUSEK-UHFFFAOYSA-N

Smiles

Cl.Nc1c(cc(cc1)N(CCO)CCO)[N+](=O)[O-]

InChI

InChI=1S/C10H15N3O4/c11-9-2-1-8(7-10(9)13(16)17)12(3-5-14)4-6-15/h1-2,7,14-15H,3-6,11H2

Property Name	Value
Molecular Formula	C10H15N3O4
Molecular Weight	241.11
AlogP	-0.03
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	6.0
Polar Surface Area	112.86
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C10H15N3O4

Molecular Weight

241.11

AlogP

-0.03

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

6.0

Polar Surface Area

112.86

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	94158-13-1
NORMAN SUSDAT
PubChem	21909552
ChemSpider	10660831.0

Resources

Reference

CAS NUMBER

94158-13-1

NORMAN SUSDAT

PubChem

21909552

ChemSpider

10660831.0

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, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

2,2'-((4-AMINO-3-NITROPHENYL)IMINO)BISETHANOL HYDROCHLORIDE

Structure

Physicochemical Descriptors

Cross References