EcoDrugPlus


Keyword(s):	Human Neurotoxin
Molecule Category	Salt-form
EPA CompTox	DTXSID80169826

Keyword(s):

Human Neurotoxin

Molecule Category

Salt-form

EPA CompTox

DTXSID80169826


InChI Key	LTKVFMLMEYCWMK-UHFFFAOYSA-N
Smiles	O.O.Cl.NC(N)=NC(=O)C1=C(N)N=C(N)C(Cl)=N1
InChI	InChI=1S/C6H8ClN7O.ClH.2H2O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11;;;/h(H4,8,9,13)(H4,10,11,14,15);1H;2*1H2

InChI Key

LTKVFMLMEYCWMK-UHFFFAOYSA-N

Smiles

O.O.Cl.NC(N)=NC(=O)C1=C(N)N=C(N)C(Cl)=N1

InChI

InChI=1S/C6H8ClN7O.ClH.2H2O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11;;;/h(H4,8,9,13)(H4,10,11,14,15);1H;2*1H2

Property Name	Value
Molecular Formula	C6H13Cl2N7O3
Molecular Weight	301.05
AlogP	-1.74
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	1.0
Polar Surface Area	223.28
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C6H13Cl2N7O3

Molecular Weight

301.05

AlogP

-1.74

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

1.0

Polar Surface Area

223.28

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	17440-83-4
NORMAN SUSDAT

Resources

Reference

CAS NUMBER

17440-83-4

NORMAN SUSDAT

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

AMILORIDE HYDROCHLORIDE [USAN:USP]

Structure

Physicochemical Descriptors

Cross References