EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	911CR7FM6S
EPA CompTox	DTXSID6043753

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

911CR7FM6S

EPA CompTox

DTXSID6043753


InChI Key	BDFZFGDTHFGWRQ-UHFFFAOYSA-N
Smiles	[Cl-].[Cl-].Nc1cc(N)c(cc1)N=Nc1cc(ccc1)N=Nc1ccc(N)cc1N.[H+].[H+]
InChI	InChI=1S/C18H18N8/c19-11-4-6-17(15(21)8-11)25-23-13-2-1-3-14(10-13)24-26-18-7-5-12(20)9-16(18)22/h1-10H,19-22H2

InChI Key

BDFZFGDTHFGWRQ-UHFFFAOYSA-N

Smiles

[Cl-].[Cl-].Nc1cc(N)c(cc1)N=Nc1cc(ccc1)N=Nc1ccc(N)cc1N.[H+].[H+]

InChI

InChI=1S/C18H18N8/c19-11-4-6-17(15(21)8-11)25-23-13-2-1-3-14(10-13)24-26-18-7-5-12(20)9-16(18)22/h1-10H,19-22H2

Property Name	Value
Molecular Formula	C18H18N8
Molecular Weight	346.17
AlogP	4.85
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	4.0
Polar Surface Area	153.52
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C18H18N8

Molecular Weight

346.17

AlogP

4.85

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

4.0

Polar Surface Area

153.52

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	1052-38-6
NORMAN SUSDAT
FDA SRS	911CR7FM6S
PubChem	13981
ChemSpider	13374.0

Resources

Reference

CAS NUMBER

1052-38-6

NORMAN SUSDAT

FDA SRS

911CR7FM6S

PubChem

13981

ChemSpider

13374.0

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

C.I. SOLVENT BROWN 41

Structure

Physicochemical Descriptors

Cross References