EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID10170086

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID10170086


InChI Key	KHPBJIXNYDHOLY-UHFFFAOYSA-N
Smiles	Clc1nc(Nc2cccc3c2C(=O)c2ccccc2C3=O)nc(Nc2cccc3c2C(=O)c2ccccc2C3=O)n1
InChI	InChI=1S/C31H16ClN5O4/c32-29-35-30(33-21-13-5-11-19-23(21)27(40)17-9-3-1-7-15(17)25(19)38)37-31(36-29)34-22-14-6-12-20-24(22)28(41)18-10-4-2-8-16(18)26(20)39/h1-14H,(H2,33,34,35,36,37)

InChI Key

KHPBJIXNYDHOLY-UHFFFAOYSA-N

Smiles

Clc1nc(Nc2cccc3c2C(=O)c2ccccc2C3=O)nc(Nc2cccc3c2C(=O)c2ccccc2C3=O)n1

InChI

InChI=1S/C31H16ClN5O4/c32-29-35-30(33-21-13-5-11-19-23(21)27(40)17-9-3-1-7-15(17)25(19)38)37-31(36-29)34-22-14-6-12-20-24(22)28(41)18-10-4-2-8-16(18)26(20)39/h1-14H,(H2,33,34,35,36,37)

Property Name	Value
Molecular Formula	C31H16Cl1N5O4
Molecular Weight	557.09
AlogP	4.41
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	137.47
Heavy Atoms	41.0

Property Name

Value

Molecular Formula

C31H16Cl1N5O4

Molecular Weight

557.09

AlogP

4.41

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

137.47

Heavy Atoms

41.0

Resources	Reference
CAS NUMBER	17612-57-6
NORMAN SUSDAT
PubChem	87187
ChemSpider	78041.0

Resources

Reference

CAS NUMBER

17612-57-6

NORMAN SUSDAT

PubChem

87187

ChemSpider

78041.0

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

1,1'-((6-CHLORO-1,3,5-TRIAZINE-2,4-DIYL)DIIMINO)BISANTHRAQUINONE

Structure

Physicochemical Descriptors

Cross References