EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID5070234

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID5070234


InChI Key	DCRJAUKEOAHQJI-UHFFFAOYSA-N
Smiles	Clc1cc2c(cc1)c1ccc3c4ccc5C(=O)c6c(ccc(Cl)c6)c6c5c4c(cc6)c4c3c1c(cc4)C2=O
InChI	InChI=1S/C34H14Cl2O2/c35-15-1-3-17-19-5-7-21-24-10-12-26-32-20(18-4-2-16(36)14-28(18)34(26)38)6-8-22(30(24)32)23-9-11-25(31(19)29(21)23)33(37)27(17)13-15/h1-14H

InChI Key

DCRJAUKEOAHQJI-UHFFFAOYSA-N

Smiles

Clc1cc2c(cc1)c1ccc3c4ccc5C(=O)c6c(ccc(Cl)c6)c6c5c4c(cc6)c4c3c1c(cc4)C2=O

InChI

InChI=1S/C34H14Cl2O2/c35-15-1-3-17-19-5-7-21-24-10-12-26-32-20(18-4-2-16(36)14-28(18)34(26)38)6-8-22(30(24)32)23-9-11-25(31(19)29(21)23)33(37)27(17)13-15/h1-14H

Property Name	Value
Molecular Formula	C34H14Cl2O2
Molecular Weight	524.04
AlogP	9.47
Hydrogen Bond Acceptor	2.0
Polar Surface Area	34.14
Heavy Atoms	38.0

Property Name

Value

Molecular Formula

C34H14Cl2O2

Molecular Weight

524.04

AlogP

9.47

Hydrogen Bond Acceptor

2.0

Polar Surface Area

34.14

Heavy Atoms

38.0

Resources	Reference
CAS NUMBER	65122-11-4
NORMAN SUSDAT
PubChem	103233
ChemSpider	93230.0

Resources

Reference

CAS NUMBER

65122-11-4

NORMAN SUSDAT

PubChem

103233

ChemSpider

93230.0

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, 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

BENZO[RST]PHENANTHRO[10,1,2-CDE]PENTAPHENE-9,18-DIONE, 2,11-DICHLORO-

Structure

Physicochemical Descriptors

Cross References