EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	KL22OLP94K
EPA CompTox	DTXSID20143261

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

KL22OLP94K

EPA CompTox

DTXSID20143261


InChI Key	SCZQUWZLEIYDBD-UHFFFAOYSA-N
Smiles	Cc1ccc(NCCO)c(c1)[N+]([O-])=O
InChI	InChI=1S/C9H12N2O3/c1-7-2-3-8(10-4-5-12)9(6-7)11(13)14/h2-3,6,10,12H,4-5H2,1H3

InChI Key

SCZQUWZLEIYDBD-UHFFFAOYSA-N

Smiles

Cc1ccc(NCCO)c(c1)[N+]([O-])=O

InChI

InChI=1S/C9H12N2O3/c1-7-2-3-8(10-4-5-12)9(6-7)11(13)14/h2-3,6,10,12H,4-5H2,1H3

Property Name	Value
Molecular Formula	C9H12N2O3
Molecular Weight	196.08
AlogP	1.31
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	75.4
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C9H12N2O3

Molecular Weight

196.08

AlogP

1.31

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

75.4

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	100418-33-5
NORMAN SUSDAT
FDA SRS	KL22OLP94K
PubChem	10130360
ChemSpider	8305876.0

Resources

Reference

CAS NUMBER

100418-33-5

NORMAN SUSDAT

FDA SRS

KL22OLP94K

PubChem

10130360

ChemSpider

8305876.0

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

HYDROXYETHYL-2-NITRO-P-TOLUIDINE

Structure

Physicochemical Descriptors

Cross References