EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID80189443

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID80189443


InChI Key	AZJLRVZBHVOEEH-UHFFFAOYSA-N
Smiles	Clc1c2cc3c4c(c(Br)ccc4)C(=O)c4cc(Cl)c5cc6c7ccccc7C(=O)c(c1)c6c2c5c34
InChI	InChI=1S/C30H11BrCl2O2/c31-21-7-3-6-13-16-9-18-22(32)10-19-24-15(12-4-1-2-5-14(12)29(19)34)8-17-23(33)11-20(30(35)26(13)21)25(16)28(17)27(18)24/h1-11H

InChI Key

AZJLRVZBHVOEEH-UHFFFAOYSA-N

Smiles

Clc1c2cc3c4c(c(Br)ccc4)C(=O)c4cc(Cl)c5cc6c7ccccc7C(=O)c(c1)c6c2c5c34

InChI

InChI=1S/C30H11BrCl2O2/c31-21-7-3-6-13-16-9-18-22(32)10-19-24-15(12-4-1-2-5-14(12)29(19)34)8-17-23(33)11-20(30(35)26(13)21)25(16)28(17)27(18)24/h1-11H

Property Name	Value
Molecular Formula	C30H11Br1Cl2O2
Molecular Weight	551.93
AlogP	8.86
Hydrogen Bond Acceptor	2.0
Polar Surface Area	34.14
Heavy Atoms	35.0

Property Name

Value

Molecular Formula

C30H11Br1Cl2O2

Molecular Weight

551.93

AlogP

8.86

Hydrogen Bond Acceptor

2.0

Polar Surface Area

34.14

Heavy Atoms

35.0

Resources	Reference
CAS NUMBER	35884-41-4
NORMAN SUSDAT
PubChem	3015812
ChemSpider	21229986.0

Resources

Reference

CAS NUMBER

35884-41-4

NORMAN SUSDAT

PubChem

3015812

ChemSpider

21229986.0

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

BROMO-6,14-DICHLOROPYRANTHRENE-8,16-DIONE

Structure

Physicochemical Descriptors

Cross References