EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	YLZ2FT23XU
EPA CompTox	DTXSID10228314

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

YLZ2FT23XU

EPA CompTox

DTXSID10228314


InChI Key	GPKWEXOAODIYBU-UHFFFAOYSA-N
Smiles	OCc1cc(Cl)cc(c1O)[N+](=O)[O-]
InChI	InChI=1S/C7H6ClNO4/c8-5-1-4(3-10)7(11)6(2-5)9(12)13/h1-2,10-11H,3H2

InChI Key

GPKWEXOAODIYBU-UHFFFAOYSA-N

Smiles

OCc1cc(Cl)cc(c1O)[N+](=O)[O-]

InChI

InChI=1S/C7H6ClNO4/c8-5-1-4(3-10)7(11)6(2-5)9(12)13/h1-2,10-11H,3H2

Property Name	Value
Molecular Formula	C7H6Cl1N1O4
Molecular Weight	203.0
AlogP	1.45
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	83.6
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C7H6Cl1N1O4

Molecular Weight

203.0

AlogP

1.45

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

83.6

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	77691-34-0
NORMAN SUSDAT
FDA SRS	YLZ2FT23XU
PubChem	16769100
ChemSpider	11853919.0

Resources

Reference

CAS NUMBER

77691-34-0

NORMAN SUSDAT

FDA SRS

YLZ2FT23XU

PubChem

16769100

ChemSpider

11853919.0

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

5-CHLORO-3-NITROSALICYL ALCOHOL

Structure

Physicochemical Descriptors

Cross References