EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	I9N81SC5HD
EPA CompTox	DTXSID40143788

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

I9N81SC5HD

EPA CompTox

DTXSID40143788


InChI Key	MLEBFEHOJICQQS-UHFFFAOYSA-N
Smiles	CN(C)c1cccc2c(cccc12)S(=O)(=O)NCCCCCN
InChI	InChI=1S/C17H25N3O2S/c1-20(2)16-10-6-9-15-14(16)8-7-11-17(15)23(21,22)19-13-5-3-4-12-18/h6-11,19H,3-5,12-13,18H2,1-2H3

InChI Key

MLEBFEHOJICQQS-UHFFFAOYSA-N

Smiles

CN(C)c1cccc2c(cccc12)S(=O)(=O)NCCCCCN

InChI

InChI=1S/C17H25N3O2S/c1-20(2)16-10-6-9-15-14(16)8-7-11-17(15)23(21,22)19-13-5-3-4-12-18/h6-11,19H,3-5,12-13,18H2,1-2H3

Property Name	Value
Molecular Formula	C17H25N3O2S1
Molecular Weight	335.17
AlogP	2.31
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	8.0
Polar Surface Area	75.43
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C17H25N3O2S1

Molecular Weight

335.17

AlogP

2.31

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

8.0

Polar Surface Area

75.43

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	10121-91-2
NORMAN SUSDAT
FDA SRS	I9N81SC5HD
PubChem	4247
ChemSpider	4098.0

Resources

Reference

CAS NUMBER

10121-91-2

NORMAN SUSDAT

FDA SRS

I9N81SC5HD

PubChem

4247

ChemSpider

4098.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

MONODANSYLCADAVERINE

Structure

Physicochemical Descriptors

Cross References