EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID70182463

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID70182463


InChI Key	LKKDBUMXNDIRMM-UHFFFAOYSA-N
Smiles	CCCCc1cc(Br)c(Nc2c3C(=O)c4c(cccc4)C(=O)c3c(Nc3c(Br)cc(CCCC)cc3C)cc2)c(C)c1
InChI	InChI=1S/C36H36Br2N2O2/c1-5-7-11-23-17-21(3)33(27(37)19-23)39-29-15-16-30(40-34-22(4)18-24(12-8-6-2)20-28(34)38)32-31(29)35(41)25-13-9-10-14-26(25)36(32)42/h9-10,13-20,39-40H,5-8,11-12H2,1-4H3

InChI Key

LKKDBUMXNDIRMM-UHFFFAOYSA-N

Smiles

CCCCc1cc(Br)c(Nc2c3C(=O)c4c(cccc4)C(=O)c3c(Nc3c(Br)cc(CCCC)cc3C)cc2)c(C)c1

InChI

InChI=1S/C36H36Br2N2O2/c1-5-7-11-23-17-21(3)33(27(37)19-23)39-29-15-16-30(40-34-22(4)18-24(12-8-6-2)20-28(34)38)32-31(29)35(41)25-13-9-10-14-26(25)36(32)42/h9-10,13-20,39-40H,5-8,11-12H2,1-4H3

Property Name	Value
Molecular Formula	C36H36Br2N2O2
Molecular Weight	686.11
AlogP	10.78
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	10.0
Polar Surface Area	58.2
Heavy Atoms	42.0

Property Name

Value

Molecular Formula

C36H36Br2N2O2

Molecular Weight

686.11

AlogP

10.78

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

10.0

Polar Surface Area

58.2

Heavy Atoms

42.0

Resources	Reference
CAS NUMBER	28198-04-1
NORMAN SUSDAT
PubChem	119889
ChemSpider	107045.0

Resources

Reference

CAS NUMBER

28198-04-1

NORMAN SUSDAT

PubChem

119889

ChemSpider

107045.0

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, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

1,4-BIS(2-BROMO-4-BUTYL-O-TOLUIDINO)ANTHRAQUINONE

Structure

Physicochemical Descriptors

Cross References