EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	5WRI22G12X
EPA CompTox	DTXSID90179613

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

5WRI22G12X

EPA CompTox

DTXSID90179613


InChI Key	DAGCJJZWDAVKRE-UHFFFAOYSA-N
Smiles	Nc1ccc(NCCO)cc1[N+]([O-])=O
InChI	InChI=1S/C8H11N3O3/c9-7-2-1-6(10-3-4-12)5-8(7)11(13)14/h1-2,5,10,12H,3-4,9H2

InChI Key

DAGCJJZWDAVKRE-UHFFFAOYSA-N

Smiles

Nc1ccc(NCCO)cc1[N+]([O-])=O

InChI

InChI=1S/C8H11N3O3/c9-7-2-1-6(10-3-4-12)5-8(7)11(13)14/h1-2,5,10,12H,3-4,9H2

Property Name	Value
Molecular Formula	C8H11N3O3
Molecular Weight	197.08
AlogP	0.58
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	4.0
Polar Surface Area	101.42
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C8H11N3O3

Molecular Weight

197.08

AlogP

0.58

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

4.0

Polar Surface Area

101.42

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	24905-87-1
NORMAN SUSDAT
FDA SRS	5WRI22G12X
PubChem	5484089
ChemSpider	4588376.0

Resources

Reference

CAS NUMBER

24905-87-1

NORMAN SUSDAT

FDA SRS

5WRI22G12X

PubChem

5484089

ChemSpider

4588376.0

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-(4-AMINO-3-NITROANILINO)ETHANOL

Structure

Physicochemical Descriptors

Cross References