EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	BH85QY7MM8
EPA CompTox	DTXSID30231401

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

BH85QY7MM8

EPA CompTox

DTXSID30231401


InChI Key	NBIFYLJANSMWOZ-UHFFFAOYSA-N
Smiles	Nc1c(Cl)c2c([nH]c3c([nH]2)c2c(c(N)c3Cl)c(=O)c3ccccc3c2=O)c2c1c(=O)c1ccccc1c2=O
InChI	InChI=1S/C28H14Cl2N4O4/c29-17-19(31)13-15(27(37)11-7-3-1-5-9(11)25(13)35)21-23(17)34-22-16-14(20(32)18(30)24(22)33-21)26(36)10-6-2-4-8-12(10)28(16)38/h1-8,33-34H,31-32H2

InChI Key

NBIFYLJANSMWOZ-UHFFFAOYSA-N

Smiles

Nc1c(Cl)c2c([nH]c3c([nH]2)c2c(c(N)c3Cl)c(=O)c3ccccc3c2=O)c2c1c(=O)c1ccccc1c2=O

InChI

InChI=1S/C28H14Cl2N4O4/c29-17-19(31)13-15(27(37)11-7-3-1-5-9(11)25(13)35)21-23(17)34-22-16-14(20(32)18(30)24(22)33-21)26(36)10-6-2-4-8-12(10)28(16)38/h1-8,33-34H,31-32H2

Property Name	Value
Molecular Formula	C28H14Cl2N4O4
Molecular Weight	540.04
AlogP	4.61
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	4.0
Polar Surface Area	151.9
Heavy Atoms	38.0

Property Name

Value

Molecular Formula

C28H14Cl2N4O4

Molecular Weight

540.04

AlogP

4.61

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

4.0

Polar Surface Area

151.9

Heavy Atoms

38.0

Resources	Reference
CAS NUMBER	81818-53-3
NORMAN SUSDAT
FDA SRS	BH85QY7MM8
PubChem	71301163
ChemSpider	21163442.0

Resources

Reference

CAS NUMBER

81818-53-3

NORMAN SUSDAT

FDA SRS

BH85QY7MM8

PubChem

71301163

ChemSpider

21163442.0

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

8,17-DIAMINO-7,16-DICHLORO-6,15-DIHYDROANTHRAZINE-5,9,14,18-TETRONE

Structure

Physicochemical Descriptors

Cross References