EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	B5BAW15Q70
EPA CompTox	DTXSID60220929

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

B5BAW15Q70

EPA CompTox

DTXSID60220929


InChI Key	NVYUPBVXKLTYHV-UHFFFAOYSA-N
Smiles	ClC1=C2OC3=CC=CC(Cl)=C3C2=C(Cl)C=C1
InChI	InChI=1S/C12H5Cl3O/c13-6-2-1-3-9-10(6)11-7(14)4-5-8(15)12(11)16-9/h1-5H

InChI Key

NVYUPBVXKLTYHV-UHFFFAOYSA-N

Smiles

ClC1=C2OC3=CC=CC(Cl)=C3C2=C(Cl)C=C1

InChI

InChI=1S/C12H5Cl3O/c13-6-2-1-3-9-10(6)11-7(14)4-5-8(15)12(11)16-9/h1-5H

Property Name	Value
Molecular Formula	C12H5Cl3O1
Molecular Weight	269.94
AlogP	5.55
Hydrogen Bond Acceptor	1.0
Polar Surface Area	13.14
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C12H5Cl3O1

Molecular Weight

269.94

AlogP

5.55

Hydrogen Bond Acceptor

1.0

Polar Surface Area

13.14

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	70648-13-4
NORMAN SUSDAT
FDA SRS	B5BAW15Q70

Resources

Reference

CAS NUMBER

70648-13-4

NORMAN SUSDAT

FDA SRS

B5BAW15Q70

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

1,4,9-TRICHLORODIBENZOFURAN

Structure

Physicochemical Descriptors

Cross References