EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	A0BK6FM64M
EPA CompTox	DTXSID90219260

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

A0BK6FM64M

EPA CompTox

DTXSID90219260


InChI Key	GDRGOYFISYGSHQ-AWEZNQCLSA-N
Smiles	CSCC[C@H](NC(=O)C)C(=O)Oc1ccc(NC(=O)C)cc1
InChI	InChI=1S/C15H20N2O4S/c1-10(18)16-12-4-6-13(7-5-12)21-15(20)14(8-9-22-3)17-11(2)19/h4-7,14H,8-9H2,1-3H3,(H,16,18)(H,17,19)/t14-/m0/s1

InChI Key

GDRGOYFISYGSHQ-AWEZNQCLSA-N

Smiles

CSCC[C@H](NC(=O)C)C(=O)Oc1ccc(NC(=O)C)cc1

InChI

InChI=1S/C15H20N2O4S/c1-10(18)16-12-4-6-13(7-5-12)21-15(20)14(8-9-22-3)17-11(2)19/h4-7,14H,8-9H2,1-3H3,(H,16,18)(H,17,19)/t14-/m0/s1

Property Name	Value
Molecular Formula	C15H20N2O4S1
Molecular Weight	324.11
AlogP	3.3
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	91.48
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C15H20N2O4S1

Molecular Weight

324.11

AlogP

3.3

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

7.0

Polar Surface Area

91.48

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	69217-67-0
NORMAN SUSDAT
FDA SRS	A0BK6FM64M
PubChem	3034043
ChemSpider	8217497.0

Resources

Reference

CAS NUMBER

69217-67-0

NORMAN SUSDAT

FDA SRS

A0BK6FM64M

PubChem

3034043

ChemSpider

8217497.0

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...

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

Last update: Monday, 3 November 2025

SUMACETAMOL

Structure

Physicochemical Descriptors

Cross References