EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	1G48T8PRLV
EPA CompTox	DTXSID80873916

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

1G48T8PRLV

EPA CompTox

DTXSID80873916


InChI Key	OJYWOOVHUFSZJP-UHFFFAOYSA-N
Smiles	NC(=O)NCCNc1ccc(cc1)[N+]([O-])=O
InChI	InChI=1S/C9H12N4O3/c10-9(14)12-6-5-11-7-1-3-8(4-2-7)13(15)16/h1-4,11H,5-6H2,(H3,10,12,14)

InChI Key

OJYWOOVHUFSZJP-UHFFFAOYSA-N

Smiles

NC(=O)NCCNc1ccc(cc1)[N+]([O-])=O

InChI

InChI=1S/C9H12N4O3/c10-9(14)12-6-5-11-7-1-3-8(4-2-7)13(15)16/h1-4,11H,5-6H2,(H3,10,12,14)

Property Name	Value
Molecular Formula	C9H12N4O3
Molecular Weight	224.09
AlogP	1.09
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	5.0
Polar Surface Area	111.28
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C9H12N4O3

Molecular Weight

224.09

AlogP

1.09

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

5.0

Polar Surface Area

111.28

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	27080-42-8
NORMAN SUSDAT
FDA SRS	1G48T8PRLV
PubChem	7342344
ChemSpider	5669751.0

Resources

Reference

CAS NUMBER

27080-42-8

NORMAN SUSDAT

FDA SRS

1G48T8PRLV

PubChem

7342344

ChemSpider

5669751.0

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-NITROPHENYL AMINOETHYLUREA

Structure

Physicochemical Descriptors

Cross References