EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Salt-form
EPA CompTox	DTXSID2027882

Keyword(s):

Food Contact Chemicals

Molecule Category

Salt-form

EPA CompTox

DTXSID2027882


InChI Key	NPDFXFLCEDDWEG-UHFFFAOYSA-N
Smiles	OS(=O)(=O)O.OS(=O)(=O)O.OS(=O)(=O)O.CCN(CCNS(=O)(=O)C)c1cc(C)c(N)cc1.CCN(CCNS(=O)(=O)C)c1cc(C)c(N)cc1
InChI	InChI=1S/C12H21N3O2S/c1-4-15(8-7-14-18(3,16)17)11-5-6-12(13)10(2)9-11/h5-6,9,14H,4,7-8,13H2,1-3H3

InChI Key

NPDFXFLCEDDWEG-UHFFFAOYSA-N

Smiles

OS(=O)(=O)O.OS(=O)(=O)O.OS(=O)(=O)O.CCN(CCNS(=O)(=O)C)c1cc(C)c(N)cc1.CCN(CCNS(=O)(=O)C)c1cc(C)c(N)cc1

InChI

InChI=1S/C12H21N3O2S/c1-4-15(8-7-14-18(3,16)17)11-5-6-12(13)10(2)9-11/h5-6,9,14H,4,7-8,13H2,1-3H3

Property Name	Value
Molecular Formula	C12H21N3O2S1
Molecular Weight	271.14
AlogP	0.95
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	75.43
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C12H21N3O2S1

Molecular Weight

271.14

AlogP

0.95

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

75.43

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	25646-71-3
NORMAN SUSDAT
PubChem	91578
ChemSpider	82689.0

Resources

Reference

CAS NUMBER

25646-71-3

NORMAN SUSDAT

PubChem

91578

ChemSpider

82689.0

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

METHANESULFONAMIDE, N-[2-[(4-AMINO-3-METHYLPHENYL)ETHYLAMINO]ETHYL]-, SULFATE (2:3)

Structure

Physicochemical Descriptors

Cross References