EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	BT477ZL85J
EPA CompTox	DTXSID80872020

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

BT477ZL85J

EPA CompTox

DTXSID80872020


InChI Key	VGGGRWRBGXENKI-UHFFFAOYSA-N
Smiles	ClC1=CC=CC2=C1OC1=CC=CC=C1O2
InChI	InChI=1S/C12H7ClO2/c13-8-4-3-7-11-12(8)15-10-6-2-1-5-9(10)14-11/h1-7H

InChI Key

VGGGRWRBGXENKI-UHFFFAOYSA-N

Smiles

ClC1=CC=CC2=C1OC1=CC=CC=C1O2

InChI

InChI=1S/C12H7ClO2/c13-8-4-3-7-11-12(8)15-10-6-2-1-5-9(10)14-11/h1-7H

Property Name	Value
Molecular Formula	C12H7Cl1O2
Molecular Weight	218.01
AlogP	4.24
Hydrogen Bond Acceptor	2.0
Polar Surface Area	18.46
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C12H7Cl1O2

Molecular Weight

218.01

AlogP

4.24

Hydrogen Bond Acceptor

2.0

Polar Surface Area

18.46

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	39227-53-7
NORMAN SUSDAT
FDA SRS	BT477ZL85J

Resources

Reference

CAS NUMBER

39227-53-7

NORMAN SUSDAT

FDA SRS

BT477ZL85J

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-CHLORODIBENZO-P-DIOXIN

Structure

Physicochemical Descriptors

Cross References