EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	K0YPY57FUQ
EPA CompTox	DTXSID10869605

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

K0YPY57FUQ

EPA CompTox

DTXSID10869605


InChI Key	DXSXAJGKYKXYMX-UHFFFAOYSA-N
Smiles	CC(SC1(C)OC(=O)c2ccccc2O1)C(=O)NCC(O)=O
InChI	InChI=1S/C14H15NO6S/c1-8(12(18)15-7-11(16)17)22-14(2)20-10-6-4-3-5-9(10)13(19)21-14/h3-6,8H,7H2,1-2H3,(H,15,18)(H,16,17)

InChI Key

DXSXAJGKYKXYMX-UHFFFAOYSA-N

Smiles

CC(SC1(C)OC(=O)c2ccccc2O1)C(=O)NCC(O)=O

InChI

InChI=1S/C14H15NO6S/c1-8(12(18)15-7-11(16)17)22-14(2)20-10-6-4-3-5-9(10)13(19)21-14/h3-6,8H,7H2,1-2H3,(H,15,18)(H,16,17)

Property Name	Value
Molecular Formula	C14H15N1O6S1
Molecular Weight	325.06
AlogP	2.07
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	105.42
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C14H15N1O6S1

Molecular Weight

325.06

AlogP

2.07

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

105.42

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	116818-99-6
NORMAN SUSDAT
FDA SRS	K0YPY57FUQ

Resources

Reference

CAS NUMBER

116818-99-6

NORMAN SUSDAT

FDA SRS

K0YPY57FUQ

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

ISALSTEINE

Structure

Physicochemical Descriptors

Cross References