EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	FFE56234VN
EPA CompTox	DTXSID5060198

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

FFE56234VN

EPA CompTox

DTXSID5060198


InChI Key	MLNKXLRYCLKJSS-UHFFFAOYSA-N
Smiles	O/N=C/C(=O)c1ccccc1
InChI	InChI=1S/C8H7NO2/c10-8(6-9-11)7-4-2-1-3-5-7/h1-6,11H/b9-6+

InChI Key

MLNKXLRYCLKJSS-UHFFFAOYSA-N

Smiles

O/N=C/C(=O)c1ccccc1

InChI

InChI=1S/C8H7NO2/c10-8(6-9-11)7-4-2-1-3-5-7/h1-6,11H/b9-6+

Property Name	Value
Molecular Formula	C8H7N1O2
Molecular Weight	149.05
AlogP	1.33
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	49.66
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C8H7N1O2

Molecular Weight

149.05

AlogP

1.33

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

49.66

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	532-54-7
NORMAN SUSDAT
FDA SRS	FFE56234VN
PubChem	6399018
ChemSpider	7840755.0

Resources

Reference

CAS NUMBER

532-54-7

NORMAN SUSDAT

FDA SRS

FFE56234VN

PubChem

6399018

ChemSpider

7840755.0

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

ISONITROSOACETOPHENONE

Structure

Physicochemical Descriptors

Cross References