EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	SIJ2OU269U
EPA CompTox	DTXSID801043380

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

SIJ2OU269U

EPA CompTox

DTXSID801043380


InChI Key	ISIPQAHMLLFSFR-XNTDXEJSSA-N
Smiles	Cc1ncc(c(n1)N)CN(C=O)/C(=C(CCOC(=O)C)/SC(=O)C)/C
InChI	InChI=1S/C16H22N4O4S/c1-10(15(25-13(4)23)5-6-24-12(3)22)20(9-21)8-14-7-18-11(2)19-16(14)17/h7,9H,5-6,8H2,1-4H3,(H2,17,18,19)/b15-10+

InChI Key

ISIPQAHMLLFSFR-XNTDXEJSSA-N

Smiles

Cc1ncc(c(n1)N)CN(C=O)/C(=C(CCOC(=O)C)/SC(=O)C)/C

InChI

InChI=1S/C16H22N4O4S/c1-10(15(25-13(4)23)5-6-24-12(3)22)20(9-21)8-14-7-18-11(2)19-16(14)17/h7,9H,5-6,8H2,1-4H3,(H2,17,18,19)/b15-10+

Property Name	Value
Molecular Formula	C16H22N4O4S
Molecular Weight	366.14
AlogP	1.62
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	8.0
Polar Surface Area	116.21
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C16H22N4O4S

Molecular Weight

366.14

AlogP

1.62

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

8.0

Polar Surface Area

116.21

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	299-89-8
NORMAN SUSDAT
FDA SRS	SIJ2OU269U
PubChem	5748361
ChemSpider	4677905.0

Resources

Reference

CAS NUMBER

299-89-8

NORMAN SUSDAT

FDA SRS

SIJ2OU269U

PubChem

5748361

ChemSpider

4677905.0

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

ACETIAMINE

Structure

Physicochemical Descriptors

Cross References