EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	5A984P5RXI
EPA CompTox	DTXSID3074995

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

5A984P5RXI

EPA CompTox

DTXSID3074995


InChI Key	UNQDVBLGFWIFGX-UHFFFAOYSA-M
Smiles	NC(=O)N[Hg]c1ccccc1
InChI	InChI=1/C6H5.CH4N2O.Hg/c1-2-4-6-5-3-1;2-1(3)4;/h1-5H;(H4,2,3,4);/q;;+1/p-1/rC7H8HgN2O/c9-7(11)10-8-6-4-2-1-3-5-6/h1-5H,(H3,9,10,11)

InChI Key

UNQDVBLGFWIFGX-UHFFFAOYSA-M

Smiles

NC(=O)N[Hg]c1ccccc1

InChI

InChI=1/C6H5.CH4N2O.Hg/c1-2-4-6-5-3-1;2-1(3)4;/h1-5H;(H4,2,3,4);/q;;+1/p-1/rC7H8HgN2O/c9-7(11)10-8-6-4-2-1-3-5-6/h1-5H,(H3,9,10,11)

Property Name	Value
Molecular Formula	C7H8HgN2O
Molecular Weight	338.03
AlogP	0.39
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	56.11
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C7H8HgN2O

Molecular Weight

338.03

AlogP

0.39

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

56.11

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	2279-64-3
NORMAN SUSDAT
FDA SRS	5A984P5RXI

Resources

Reference

CAS NUMBER

2279-64-3

NORMAN SUSDAT

FDA SRS

5A984P5RXI

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

(PHENYLMERCURIO)UREA

Structure

Physicochemical Descriptors

Cross References