EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	NS36J4TBP4
EPA CompTox	DTXSID20191520

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

NS36J4TBP4

EPA CompTox

DTXSID20191520


InChI Key	KFTWTNRNXVBUCC-UHFFFAOYSA-N
Smiles	CC(=O)NS(=O)(=O)c1ccc(NC(=O)CCC(=O)O)cc1
InChI	InChI=1S/C12H14N2O6S/c1-8(15)14-21(19,20)10-4-2-9(3-5-10)13-11(16)6-7-12(17)18/h2-5H,6-7H2,1H3,(H,13,16)(H,14,15)(H,17,18)

InChI Key

KFTWTNRNXVBUCC-UHFFFAOYSA-N

Smiles

CC(=O)NS(=O)(=O)c1ccc(NC(=O)CCC(=O)O)cc1

InChI

InChI=1S/C12H14N2O6S/c1-8(15)14-21(19,20)10-4-2-9(3-5-10)13-11(16)6-7-12(17)18/h2-5H,6-7H2,1H3,(H,13,16)(H,14,15)(H,17,18)

Property Name	Value
Molecular Formula	C12H14N2O6S1
Molecular Weight	314.06
AlogP	1.16
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	6.0
Polar Surface Area	133.13
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C12H14N2O6S1

Molecular Weight

314.06

AlogP

1.16

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

6.0

Polar Surface Area

133.13

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	3811-16-3
NORMAN SUSDAT
FDA SRS	NS36J4TBP4
PubChem	19656
ChemSpider	18515.0

Resources

Reference

CAS NUMBER

3811-16-3

NORMAN SUSDAT

FDA SRS

NS36J4TBP4

PubChem

19656

ChemSpider

18515.0

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

SUCCINYLSULFACETAMIDE

Structure

Physicochemical Descriptors

Cross References