EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	3J06V625EE
EPA CompTox	DTXSID6032641

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

3J06V625EE

EPA CompTox

DTXSID6032641


InChI Key	FFSSWMQPCJRCRV-UHFFFAOYSA-N
Smiles	OC(=O)c1c(Cl)ccc2cc(Cl)cnc12
InChI	InChI=1S/C10H5Cl2NO2/c11-6-3-5-1-2-7(12)8(10(14)15)9(5)13-4-6/h1-4H,(H,14,15)

InChI Key

FFSSWMQPCJRCRV-UHFFFAOYSA-N

Smiles

OC(=O)c1c(Cl)ccc2cc(Cl)cnc12

InChI

InChI=1S/C10H5Cl2NO2/c11-6-3-5-1-2-7(12)8(10(14)15)9(5)13-4-6/h1-4H,(H,14,15)

Property Name	Value
Molecular Formula	C10H5Cl2N1O2
Molecular Weight	240.97
AlogP	3.24
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	50.19
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C10H5Cl2N1O2

Molecular Weight

240.97

AlogP

3.24

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

50.19

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	84087-01-4
NORMAN SUSDAT
FDA SRS	3J06V625EE
PubChem	91739
ChemSpider	82837.0

Resources

Reference

CAS NUMBER

84087-01-4

NORMAN SUSDAT

FDA SRS

3J06V625EE

PubChem

91739

ChemSpider

82837.0

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, 2025, gkaf1251 Read...

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

Last update: Monday, 3 November 2025

QUINCLORAC

Structure

Physicochemical Descriptors

Cross References