EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	R4JV94Z9A4
EPA CompTox	DTXSID7067796

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

R4JV94Z9A4

EPA CompTox

DTXSID7067796


InChI Key	JZVDCVJKBDSRLT-UHFFFAOYSA-N
Smiles	Clc1cc2c3c(cc4c(Cl)cc5C(=O)c6c(cccc6)c6cc1c3c4c56)c1ccccc1C2=O
InChI	InChI=1S/C30H12Cl2O2/c31-23-12-22-26-18(14-6-2-4-8-16(14)30(22)34)10-20-24(32)11-21-25-17(9-19(23)28(26)27(20)25)13-5-1-3-7-15(13)29(21)33/h1-12H

InChI Key

JZVDCVJKBDSRLT-UHFFFAOYSA-N

Smiles

Clc1cc2c3c(cc4c(Cl)cc5C(=O)c6c(cccc6)c6cc1c3c4c56)c1ccccc1C2=O

InChI

InChI=1S/C30H12Cl2O2/c31-23-12-22-26-18(14-6-2-4-8-16(14)30(22)34)10-20-24(32)11-21-25-17(9-19(23)28(26)27(20)25)13-5-1-3-7-15(13)29(21)33/h1-12H

Property Name	Value
Molecular Formula	C30H12Cl2O2
Molecular Weight	474.02
AlogP	8.1
Hydrogen Bond Acceptor	2.0
Polar Surface Area	34.14
Heavy Atoms	34.0

Property Name

Value

Molecular Formula

C30H12Cl2O2

Molecular Weight

474.02

AlogP

8.1

Hydrogen Bond Acceptor

2.0

Polar Surface Area

34.14

Heavy Atoms

34.0

Resources	Reference
CAS NUMBER	33860-91-2
NORMAN SUSDAT
FDA SRS	R4JV94Z9A4
PubChem	118560
ChemSpider	105962.0

Resources

Reference

CAS NUMBER

33860-91-2

NORMAN SUSDAT

FDA SRS

R4JV94Z9A4

PubChem

118560

ChemSpider

105962.0

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

8,16-PYRANTHRENEDIONE, 6,14-DICHLORO-

Structure

Physicochemical Descriptors

Cross References