EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	6897L5TD3T
EPA CompTox	DTXSID20235332

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

6897L5TD3T

EPA CompTox

DTXSID20235332


InChI Key	SACLIBNEKWTDEG-UHFFFAOYSA-N
Smiles	OC(=O)c1c[nH]c2c(ccc(Cl)c2)c1=O
InChI	InChI=1S/C10H6ClNO3/c11-5-1-2-6-8(3-5)12-4-7(9(6)13)10(14)15/h1-4H,(H,12,13)(H,14,15)

InChI Key

SACLIBNEKWTDEG-UHFFFAOYSA-N

Smiles

OC(=O)c1c[nH]c2c(ccc(Cl)c2)c1=O

InChI

InChI=1S/C10H6ClNO3/c11-5-1-2-6-8(3-5)12-4-7(9(6)13)10(14)15/h1-4H,(H,12,13)(H,14,15)

Property Name	Value
Molecular Formula	C10H6Cl1N1O3
Molecular Weight	223.0
AlogP	1.88
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	70.16
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C10H6Cl1N1O3

Molecular Weight

223.0

AlogP

1.88

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

70.16

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	86-47-5
NORMAN SUSDAT
FDA SRS	6897L5TD3T
PubChem	66579
ChemSpider	59948.0

Resources

Reference

CAS NUMBER

86-47-5

NORMAN SUSDAT

FDA SRS

6897L5TD3T

PubChem

66579

ChemSpider

59948.0

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

3-QUINOLINECARBOXYLIC ACID, 7-CHLORO-4-HYDROXY-

Structure

Physicochemical Descriptors

Cross References