EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	66NOY53CX2

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

66NOY53CX2


InChI Key	RMCYKIOWPVOBJX-RMPHRYRLSA-N
Smiles	c1cc(ccc1N[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)S(=O)(=O)N
InChI	InChI=1S/C12H18N2O7S/c13-22(19,20)7-3-1-6(2-4-7)14-12-11(18)10(17)9(16)8(5-15)21-12/h1-4,8-12,14-18H,5H2,(H2,13,19,20)/t8-,9-,10+,11-,12-/m1/s1

InChI Key

RMCYKIOWPVOBJX-RMPHRYRLSA-N

Smiles

c1cc(ccc1N[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)S(=O)(=O)N

InChI

InChI=1S/C12H18N2O7S/c13-22(19,20)7-3-1-6(2-4-7)14-12-11(18)10(17)9(16)8(5-15)21-12/h1-4,8-12,14-18H,5H2,(H2,13,19,20)/t8-,9-,10+,11-,12-/m1/s1

Property Name	Value
Molecular Formula	C12H18N2O7S1
Molecular Weight	334.08
AlogP	-2.45
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	6.0
Number of Rotational Bond	4.0
Polar Surface Area	162.34
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C12H18N2O7S1

Molecular Weight

334.08

AlogP

-2.45

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

6.0

Number of Rotational Bond

4.0

Polar Surface Area

162.34

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	53274-53-6
NORMAN SUSDAT
FDA SRS	66NOY53CX2
PubChem	16122563
ChemSpider	16735836.0

Resources

Reference

CAS NUMBER

53274-53-6

NORMAN SUSDAT

FDA SRS

66NOY53CX2

PubChem

16122563

ChemSpider

16735836.0

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

PRONTOGLUCAL

Structure

Physicochemical Descriptors

Cross References