EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	7E2P22546V
EPA CompTox	DTXSID40862664

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

7E2P22546V

EPA CompTox

DTXSID40862664


InChI Key	ZHOWHMXTJFZXRB-UHFFFAOYSA-N
Smiles	CNCC(C1=CC(=CC=C1)NS(=O)(=O)C)O
InChI	InChI=1S/C10H16N2O3S/c1-11-7-10(13)8-4-3-5-9(6-8)12-16(2,14)15/h3-6,10-13H,7H2,1-2H3

InChI Key

ZHOWHMXTJFZXRB-UHFFFAOYSA-N

Smiles

CNCC(C1=CC(=CC=C1)NS(=O)(=O)C)O

InChI

InChI=1S/C10H16N2O3S/c1-11-7-10(13)8-4-3-5-9(6-8)12-16(2,14)15/h3-6,10-13H,7H2,1-2H3

Property Name	Value
Molecular Formula	C10H16N2O3S1
Molecular Weight	244.09
AlogP	0.31
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	5.0
Polar Surface Area	78.43
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C10H16N2O3S1

Molecular Weight

244.09

AlogP

0.31

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

5.0

Polar Surface Area

78.43

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	37571-84-9
NORMAN SUSDAT
FDA SRS	7E2P22546V
PubChem	15010
ChemSpider	14288.0

Resources

Reference

CAS NUMBER

37571-84-9

NORMAN SUSDAT

FDA SRS

7E2P22546V

PubChem

15010

ChemSpider

14288.0

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, 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

AMIDEPHRINE

Structure

Physicochemical Descriptors

Cross References