EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID70205580

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID70205580


InChI Key	ZGUKXHGPXOTTSU-UHFFFAOYSA-N
Smiles	OCCN1CN(CO)C(=S)N(CO)C1
InChI	InChI=1S/C7H15N3O3S/c11-2-1-8-3-9(5-12)7(14)10(4-8)6-13/h11-13H,1-6H2

InChI Key

ZGUKXHGPXOTTSU-UHFFFAOYSA-N

Smiles

OCCN1CN(CO)C(=S)N(CO)C1

InChI

InChI=1S/C7H15N3O3S/c11-2-1-8-3-9(5-12)7(14)10(4-8)6-13/h11-13H,1-6H2

Property Name	Value
Molecular Formula	C7H15N3O3S1
Molecular Weight	221.08
AlogP	-2.0
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	4.0
Polar Surface Area	70.41
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C7H15N3O3S1

Molecular Weight

221.08

AlogP

-2.0

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

4.0

Polar Surface Area

70.41

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	56975-07-6
NORMAN SUSDAT
PubChem	92613
ChemSpider	83605.0

Resources

Reference

CAS NUMBER

56975-07-6

NORMAN SUSDAT

PubChem

92613

ChemSpider

83605.0

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

TETRAHYDRO-5-(2-HYDROXYETHYL)-1,3-BIS(HYDROXYMETHYL)-1,3,5-TRIAZINE-2(1H)-THIONE

Structure

Physicochemical Descriptors

Cross References