EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	5WVN3T88GB
EPA CompTox	DTXSID9070959

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

5WVN3T88GB

EPA CompTox

DTXSID9070959


InChI Key	GTFMKVOQSNCACD-UHFFFAOYSA-N
Smiles	CCN(CC)c1nc(SN)nc(SN)n1
InChI	InChI=1S/C7H14N6S2/c1-3-13(4-2)5-10-6(14-8)12-7(11-5)15-9/h3-4,8-9H2,1-2H3

InChI Key

GTFMKVOQSNCACD-UHFFFAOYSA-N

Smiles

CCN(CC)c1nc(SN)nc(SN)n1

InChI

InChI=1S/C7H14N6S2/c1-3-13(4-2)5-10-6(14-8)12-7(11-5)15-9/h3-4,8-9H2,1-2H3

Property Name	Value
Molecular Formula	C7H14N6S2
Molecular Weight	246.07
AlogP	0.65
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	93.95
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C7H14N6S2

Molecular Weight

246.07

AlogP

0.65

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

93.95

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	68003-14-5
NORMAN SUSDAT
FDA SRS	5WVN3T88GB
PubChem	106340
ChemSpider	94950.0

Resources

Reference

CAS NUMBER

68003-14-5

NORMAN SUSDAT

FDA SRS

5WVN3T88GB

PubChem

106340

ChemSpider

94950.0

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

1,3,5-TRIAZINE-2,4-DISULFENAMIDE, 6-(DIETHYLAMINO)-

Structure

Physicochemical Descriptors

Cross References