EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	93W6H998EZ
EPA CompTox	DTXSID90214336

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

93W6H998EZ

EPA CompTox

DTXSID90214336


InChI Key	GETJJZZRPQFSFM-UHFFFAOYSA-N
Smiles	ClC1=C(Cl)C=C2C(OC3=CC=CC=C23)=C1;Clc1cc2oc3ccccc3c2cc1Cl
InChI	InChI=1S/C12H6Cl2O/c13-9-5-8-7-3-1-2-4-11(7)15-12(8)6-10(9)14/h1-6H

InChI Key

GETJJZZRPQFSFM-UHFFFAOYSA-N

Smiles

ClC1=C(Cl)C=C2C(OC3=CC=CC=C23)=C1;Clc1cc2oc3ccccc3c2cc1Cl

InChI

InChI=1S/C12H6Cl2O/c13-9-5-8-7-3-1-2-4-11(7)15-12(8)6-10(9)14/h1-6H

Property Name	Value
Molecular Formula	C12H6Cl2O1
Molecular Weight	235.98
AlogP	4.89
Hydrogen Bond Acceptor	1.0
Polar Surface Area	13.14
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C12H6Cl2O1

Molecular Weight

235.98

AlogP

4.89

Hydrogen Bond Acceptor

1.0

Polar Surface Area

13.14

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	64126-86-9
NORMAN SUSDAT
FDA SRS	93W6H998EZ

Resources

Reference

CAS NUMBER

64126-86-9

NORMAN SUSDAT

FDA SRS

93W6H998EZ

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

2,3-DICHLORODIBENZOFURAN

Structure

Physicochemical Descriptors

Cross References