EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
UNII	U89CXZ9JHS
EPA CompTox	DTXSID80944135

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

UNII

U89CXZ9JHS

EPA CompTox

DTXSID80944135


InChI Key	HOGDMMZTOLIYGR-UHFFFAOYSA-N
Smiles	[H+].[Cl-].NC(N)=NC(N)=Nc1cccc2ccc(O)cc12
InChI	InChI=1S/C12H13N5O/c13-11(14)17-12(15)16-10-3-1-2-7-4-5-8(18)6-9(7)10/h1-6,18H,(H6,13,14,15,16,17)

InChI Key

HOGDMMZTOLIYGR-UHFFFAOYSA-N

Smiles

[H+].[Cl-].NC(N)=NC(N)=Nc1cccc2ccc(O)cc12

InChI

InChI=1S/C12H13N5O/c13-11(14)17-12(15)16-10-3-1-2-7-4-5-8(18)6-9(7)10/h1-6,18H,(H6,13,14,15,16,17)

Property Name	Value
Molecular Formula	C12H13N5O1
Molecular Weight	243.11
AlogP	1.38
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	6.0
Number of Rotational Bond	1.0
Polar Surface Area	118.01
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C12H13N5O1

Molecular Weight

243.11

AlogP

1.38

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

6.0

Number of Rotational Bond

1.0

Polar Surface Area

118.01

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	32444-68-1
NORMAN SUSDAT
FDA SRS	U89CXZ9JHS

Resources

Reference

CAS NUMBER

32444-68-1

NORMAN SUSDAT

FDA SRS

U89CXZ9JHS

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-(7-HYDROXY-1-NAPHTHYL)BIGUANIDE HYDROCHLORIDE

Structure

Physicochemical Descriptors

Cross References