EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	249S4E2270
EPA CompTox	DTXSID50867206

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

249S4E2270

EPA CompTox

DTXSID50867206


InChI Key	DZFVBIGUJAYIFJ-UHFFFAOYSA-N
Smiles	COc1cc(ccc1NCCO)[N+]([O-])=O
InChI	InChI=1S/C9H12N2O4/c1-15-9-6-7(11(13)14)2-3-8(9)10-4-5-12/h2-3,6,10,12H,4-5H2,1H3

InChI Key

DZFVBIGUJAYIFJ-UHFFFAOYSA-N

Smiles

COc1cc(ccc1NCCO)[N+]([O-])=O

InChI

InChI=1S/C9H12N2O4/c1-15-9-6-7(11(13)14)2-3-8(9)10-4-5-12/h2-3,6,10,12H,4-5H2,1H3

Property Name	Value
Molecular Formula	C9H12N2O4
Molecular Weight	212.08
AlogP	1.01
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	84.63
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C9H12N2O4

Molecular Weight

212.08

AlogP

1.01

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

84.63

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	66095-81-6
NORMAN SUSDAT
FDA SRS	249S4E2270
PubChem	3017645
ChemSpider	2285333.0

Resources

Reference

CAS NUMBER

66095-81-6

NORMAN SUSDAT

FDA SRS

249S4E2270

PubChem

3017645

ChemSpider

2285333.0

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-HYDROXYETHYLAMINO-5-NITROANISOLE

Structure

Physicochemical Descriptors

Cross References