EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	FO98N7765W
EPA CompTox	DTXSID8040309

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

FO98N7765W

EPA CompTox

DTXSID8040309


InChI Key	JVJUWCMBRUMDDQ-UHFFFAOYSA-N
Smiles	C[Hg]NC(=N)NC#N
InChI	InChI=1/C2H3N4.CH3.Hg/c3-1-6-2(4)5;;/h(H3-,4,5,6);1H3;/q-1;;+1/rC3H6HgN4/c1-4-8-3(6)7-2-5/h1H3,(H3,6,7,8)

InChI Key

JVJUWCMBRUMDDQ-UHFFFAOYSA-N

Smiles

C[Hg]NC(=N)NC#N

InChI

InChI=1/C2H3N4.CH3.Hg/c3-1-6-2(4)5;;/h(H3-,4,5,6);1H3;/q-1;;+1/rC3H6HgN4/c1-4-8-3(6)7-2-5/h1H3,(H3,6,7,8)

Property Name	Value
Molecular Formula	C3H6HgN4
Molecular Weight	300.03
AlogP	-0.37
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	1.0
Polar Surface Area	71.7
Heavy Atoms	8.0

Property Name

Value

Molecular Formula

C3H6HgN4

Molecular Weight

300.03

AlogP

-0.37

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

1.0

Polar Surface Area

71.7

Heavy Atoms

8.0

Resources	Reference
CAS NUMBER	502-39-6
NORMAN SUSDAT
FDA SRS	FO98N7765W

Resources

Reference

CAS NUMBER

502-39-6

NORMAN SUSDAT

FDA SRS

FO98N7765W

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-CYANO-3-(METHYLMERCURIO)GUANIDINE

Structure

Physicochemical Descriptors

Cross References