EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	K7399MO0I4
EPA CompTox	DTXSID8022084

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

K7399MO0I4

EPA CompTox

DTXSID8022084


InChI Key	ISFYBUAVOZFROB-UHFFFAOYSA-N
Smiles	CCOc1cc(c(N)cc1)[N+](=O)[O-]
InChI	InChI=1S/C8H10N2O3/c1-2-13-6-3-4-7(9)8(5-6)10(11)12/h3-5H,2,9H2,1H3

InChI Key

ISFYBUAVOZFROB-UHFFFAOYSA-N

Smiles

CCOc1cc(c(N)cc1)[N+](=O)[O-]

InChI

InChI=1S/C8H10N2O3/c1-2-13-6-3-4-7(9)8(5-6)10(11)12/h3-5H,2,9H2,1H3

Property Name	Value
Molecular Formula	C8H10N2O3
Molecular Weight	182.07
AlogP	1.58
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	78.39
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C8H10N2O3

Molecular Weight

182.07

AlogP

1.58

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

78.39

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	616-86-4
NORMAN SUSDAT
FDA SRS	K7399MO0I4
PubChem	69229
ChemSpider	62442.0

Resources

Reference

CAS NUMBER

616-86-4

NORMAN SUSDAT

FDA SRS

K7399MO0I4

PubChem

69229

ChemSpider

62442.0

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

4-ETHOXY-2-NITROANILINE

Structure

Physicochemical Descriptors

Cross References