EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	ROT1BKB4L4
EPA CompTox	DTXSID40225952

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

ROT1BKB4L4

EPA CompTox

DTXSID40225952


InChI Key	RHRYBWFAHXCUCR-UHFFFAOYSA-N
Smiles	ClC1=C2OC3=CC=CC=C3C2=CC=C1;Clc1cccc2c1oc3ccccc23
InChI	InChI=1S/C12H7ClO/c13-10-6-3-5-9-8-4-1-2-7-11(8)14-12(9)10/h1-7H

InChI Key

RHRYBWFAHXCUCR-UHFFFAOYSA-N

Smiles

ClC1=C2OC3=CC=CC=C3C2=CC=C1;Clc1cccc2c1oc3ccccc23

InChI

InChI=1S/C12H7ClO/c13-10-6-3-5-9-8-4-1-2-7-11(8)14-12(9)10/h1-7H

Property Name	Value
Molecular Formula	C12H7Cl1O1
Molecular Weight	202.02
AlogP	4.24
Hydrogen Bond Acceptor	1.0
Polar Surface Area	13.14
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C12H7Cl1O1

Molecular Weight

202.02

AlogP

4.24

Hydrogen Bond Acceptor

1.0

Polar Surface Area

13.14

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	74992-96-4
NORMAN SUSDAT
FDA SRS	ROT1BKB4L4

Resources

Reference

CAS NUMBER

74992-96-4

NORMAN SUSDAT

FDA SRS

ROT1BKB4L4

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

4-CHLORODIBENZOFURAN

Structure

Physicochemical Descriptors

Cross References