EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	SIA20BP28W

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

SIA20BP28W


InChI Key	DYDUXGMDSXJQFT-UHFFFAOYSA-N
Smiles	NCCc1ccc(O[S](O)(=O)=O)cc1
InChI	InChI=1S/C8H11NO4S/c9-6-5-7-1-3-8(4-2-7)13-14(10,11)12/h1-4H,5-6,9H2,(H,10,11,12)

InChI Key

DYDUXGMDSXJQFT-UHFFFAOYSA-N

Smiles

NCCc1ccc(O[S](O)(=O)=O)cc1

InChI

InChI=1S/C8H11NO4S/c9-6-5-7-1-3-8(4-2-7)13-14(10,11)12/h1-4H,5-6,9H2,(H,10,11,12)

Property Name	Value
Molecular Formula	C8H11N1O4S1
Molecular Weight	217.04
AlogP	0.37
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	89.62
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C8H11N1O4S1

Molecular Weight

217.04

AlogP

0.37

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

89.62

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	30223-92-8
NORMAN SUSDAT
FDA SRS	SIA20BP28W

Resources

Reference

CAS NUMBER

30223-92-8

NORMAN SUSDAT

FDA SRS

SIA20BP28W

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...

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Last update: Monday, 3 November 2025

TYRAMINE O-SULFATE

Structure

Physicochemical Descriptors

Cross References