EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	DW49C87EF6
EPA CompTox	DTXSID20229099

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

DW49C87EF6

EPA CompTox

DTXSID20229099


InChI Key	NFOINKSCQYECSI-UHFFFAOYSA-N
Smiles	Nc1cc(ccc1CO)[N+]([O-])=O
InChI	InChI=1S/C7H8N2O3/c8-7-3-6(9(11)12)2-1-5(7)4-10/h1-3,10H,4,8H2

InChI Key

NFOINKSCQYECSI-UHFFFAOYSA-N

Smiles

Nc1cc(ccc1CO)[N+]([O-])=O

InChI

InChI=1S/C7H8N2O3/c8-7-3-6(9(11)12)2-1-5(7)4-10/h1-3,10H,4,8H2

Property Name	Value
Molecular Formula	C7H8N2O3
Molecular Weight	168.05
AlogP	0.67
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	89.39
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C7H8N2O3

Molecular Weight

168.05

AlogP

0.67

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

89.39

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	78468-34-5
NORMAN SUSDAT
FDA SRS	DW49C87EF6

Resources

Reference

CAS NUMBER

78468-34-5

NORMAN SUSDAT

FDA SRS

DW49C87EF6

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

2-AMINO-4-NITROBENZYL ALCOHOL

Structure

Physicochemical Descriptors

Cross References