EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID10199434

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID10199434


InChI Key	CIAZEFCFQFQJLB-NXEZZACHSA-N
Smiles	CS(=O)(=O)c1ccc(cc1)[C@@H](O)[C@H](N)CO
InChI	InChI=1S/C10H15NO4S/c1-16(14,15)8-4-2-7(3-5-8)10(13)9(11)6-12/h2-5,9-10,12-13H,6,11H2,1H3/t9-,10-/m1/s1

InChI Key

CIAZEFCFQFQJLB-NXEZZACHSA-N

Smiles

CS(=O)(=O)c1ccc(cc1)[C@@H](O)[C@H](N)CO

InChI

InChI=1S/C10H15NO4S/c1-16(14,15)8-4-2-7(3-5-8)10(13)9(11)6-12/h2-5,9-10,12-13H,6,11H2,1H3/t9-,10-/m1/s1

Property Name	Value
Molecular Formula	C10H15N1O4S1
Molecular Weight	245.07
AlogP	-0.56
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	4.0
Polar Surface Area	100.62
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C10H15N1O4S1

Molecular Weight

245.07

AlogP

-0.56

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

4.0

Polar Surface Area

100.62

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	51458-28-7
NORMAN SUSDAT
PubChem	6452441
ChemSpider	93441.0

Resources

Reference

CAS NUMBER

51458-28-7

NORMAN SUSDAT

PubChem

6452441

ChemSpider

93441.0

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

(R(R,R))-2-AMINO-1-(P-(METHYLSULPHONYL)PHENYL)PROPANE-1,3-DIOL

Structure

Physicochemical Descriptors

Cross References

(R(R*,R*))-2-AMINO-1-(P-(METHYLSULPHONYL)PHENYL)PROPANE-1,3-DIOL

Structure

Physicochemical Descriptors

Cross References

(R(R,R))-2-AMINO-1-(P-(METHYLSULPHONYL)PHENYL)PROPANE-1,3-DIOL