EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
UNII	47PGK5NVG3
EPA CompTox	DTXSID90994545

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

UNII

47PGK5NVG3

EPA CompTox

DTXSID90994545


InChI Key	QFDZWBFEBAPLOT-UHFFFAOYSA-N
Smiles	Cl.Cl.N=1C=2C=C(N)C=CC2N(C1C)CC
InChI	InChI=1/C10H13N3.2ClH/c1-3-13-7(2)12-9-6-8(11)4-5-10(9)13;;/h4-6H,3,11H2,1-2H3;2*1H

InChI Key

QFDZWBFEBAPLOT-UHFFFAOYSA-N

Smiles

Cl.Cl.N=1C=2C=C(N)C=CC2N(C1C)CC

InChI

InChI=1/C10H13N3.2ClH/c1-3-13-7(2)12-9-6-8(11)4-5-10(9)13;;/h4-6H,3,11H2,1-2H3;2*1H

Property Name	Value
Molecular Formula	C10H13N3
Molecular Weight	247.06
AlogP	2.79
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	43.84
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C10H13N3

Molecular Weight

247.06

AlogP

2.79

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

43.84

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	73688-69-4
NORMAN SUSDAT
FDA SRS	47PGK5NVG3
PubChem	417612

Resources

Reference

CAS NUMBER

73688-69-4

NORMAN SUSDAT

FDA SRS

47PGK5NVG3

PubChem

417612

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-ETHYL-2-METHYL-1H-BENZIMIDAZOL-5-AMINE DIHYDROCHLORIDE

Structure

Physicochemical Descriptors

Cross References