EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	R4UGI7I9QB
EPA CompTox	DTXSID50240914

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

R4UGI7I9QB

EPA CompTox

DTXSID50240914


InChI Key	VEAWFIZYHVCIBA-UHFFFAOYSA-N
Smiles	COc1ccc(c(NCCO)n1)[N+](=O)[O-]
InChI	InChI=1S/C8H11N3O4/c1-15-7-3-2-6(11(13)14)8(10-7)9-4-5-12/h2-3,12H,4-5H2,1H3,(H,9,10)

InChI Key

VEAWFIZYHVCIBA-UHFFFAOYSA-N

Smiles

COc1ccc(c(NCCO)n1)[N+](=O)[O-]

InChI

InChI=1S/C8H11N3O4/c1-15-7-3-2-6(11(13)14)8(10-7)9-4-5-12/h2-3,12H,4-5H2,1H3,(H,9,10)

Property Name	Value
Molecular Formula	C8H11N3O4
Molecular Weight	213.07
AlogP	0.4
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	97.52
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C8H11N3O4

Molecular Weight

213.07

AlogP

0.4

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

97.52

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	94166-59-3
NORMAN SUSDAT
FDA SRS	R4UGI7I9QB
PubChem	3023915
ChemSpider	2289965.0

Resources

Reference

CAS NUMBER

94166-59-3

NORMAN SUSDAT

FDA SRS

R4UGI7I9QB

PubChem

3023915

ChemSpider

2289965.0

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-(6-METHOXY-3-NITRO-2-PYRIDYLAMINO)ETHANOL

Structure

Physicochemical Descriptors

Cross References