EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	R6B44NR4GE
EPA CompTox	DTXSID3069512

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

R6B44NR4GE

EPA CompTox

DTXSID3069512


InChI Key	PVOFLWDXEXGWNT-UHFFFAOYSA-N
Smiles	Oc1cc(cc(c1)C(=O)Cl)C(=O)Cl
InChI	InChI=1S/C8H4Cl2O3/c9-7(12)4-1-5(8(10)13)3-6(11)2-4/h1-3,11H

InChI Key

PVOFLWDXEXGWNT-UHFFFAOYSA-N

Smiles

Oc1cc(cc(c1)C(=O)Cl)C(=O)Cl

InChI

InChI=1S/C8H4Cl2O3/c9-7(12)4-1-5(8(10)13)3-6(11)2-4/h1-3,11H

Property Name	Value
Molecular Formula	C8H4Cl2O3
Molecular Weight	217.95
AlogP	2.15
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	54.37
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C8H4Cl2O3

Molecular Weight

217.95

AlogP

2.15

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

54.37

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	61842-44-2
NORMAN SUSDAT
FDA SRS	R6B44NR4GE
PubChem	112756
ChemSpider	101061.0

Resources

Reference

CAS NUMBER

61842-44-2

NORMAN SUSDAT

FDA SRS

R6B44NR4GE

PubChem

112756

ChemSpider

101061.0

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...

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Last update: Monday, 3 November 2025

1,3-BENZENEDICARBONYL DICHLORIDE, 5-HYDROXY-

Structure

Physicochemical Descriptors

Cross References