EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID40232782

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID40232782


InChI Key	YGDJAFLUMLZTQA-UHFFFAOYSA-N
Smiles	Cl.Cl.O=C(NC(=N)N)NC(=N)N
InChI	InChI=1/C3H8N6O.2ClH/c4-1(5)8-3(10)9-2(6)7;;/h(H8,4,5,6,7,8,9,10);2*1H

InChI Key

YGDJAFLUMLZTQA-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1/C3H8N6O.2ClH/c4-1(5)8-3(10)9-2(6)7;;/h(H8,4,5,6,7,8,9,10);2*1H

Property Name	Value
Molecular Formula	C3H8N6O
Molecular Weight	216.03
AlogP	-0.88
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	6.0
Polar Surface Area	144.36
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C3H8N6O

Molecular Weight

216.03

AlogP

-0.88

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

6.0

Polar Surface Area

144.36

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	83898-04-8
NORMAN SUSDAT
PubChem	3019440

Resources

Reference

CAS NUMBER

83898-04-8

NORMAN SUSDAT

PubChem

3019440

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

1,3-DIAMIDINOUREA DIHYDROCHLORIDE

Structure

Physicochemical Descriptors

Cross References