EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	H9JT455SZ7
EPA CompTox	DTXSID10874855

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

H9JT455SZ7

EPA CompTox

DTXSID10874855


InChI Key	SZEAUPPGLDXGJG-UHFFFAOYSA-N
Smiles	O=C(NCC1N(CCC)CCC1)C2=CC(=CC=C2OC)S(=O)(=O)N
InChI	InChI=1/C16H25N3O4S/c1-3-8-19-9-4-5-12(19)11-18-16(20)14-10-13(24(17,21)22)6-7-15(14)23-2/h6-7,10,12H,3-5,8-9,11H2,1-2H3,(H,18,20)(H2,17,21,22)

InChI Key

SZEAUPPGLDXGJG-UHFFFAOYSA-N

Smiles

O=C(NCC1N(CCC)CCC1)C2=CC(=CC=C2OC)S(=O)(=O)N

InChI

InChI=1/C16H25N3O4S/c1-3-8-19-9-4-5-12(19)11-18-16(20)14-10-13(24(17,21)22)6-7-15(14)23-2/h6-7,10,12H,3-5,8-9,11H2,1-2H3,(H,18,20)(H2,17,21,22)

Property Name	Value
Molecular Formula	C16H25N3O4S
Molecular Weight	355.16
AlogP	1.52
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	105.22
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C16H25N3O4S

Molecular Weight

355.16

AlogP

1.52

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

7.0

Polar Surface Area

105.22

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	68556-59-2
NORMAN SUSDAT
FDA SRS	H9JT455SZ7
PubChem	68880

Resources

Reference

CAS NUMBER

68556-59-2

NORMAN SUSDAT

FDA SRS

H9JT455SZ7

PubChem

68880

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...

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

Last update: Monday, 3 November 2025

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Structure

Physicochemical Descriptors

Cross References