EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	L783G73YVM
EPA CompTox	DTXSID30243362

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

L783G73YVM

EPA CompTox

DTXSID30243362


InChI Key	AHAFWLDHQAFWFO-UHFFFAOYSA-N
Smiles	O=S(=O)(O)C1=CC=C(C(=C1)NCC)C
InChI	InChI=1/C9H13NO3S/c1-3-10-9-6-8(14(11,12)13)5-4-7(9)2/h4-6,10H,3H2,1-2H3,(H,11,12,13)

InChI Key

AHAFWLDHQAFWFO-UHFFFAOYSA-N

Smiles

O=S(=O)(O)C1=CC=C(C(=C1)NCC)C

InChI

InChI=1/C9H13NO3S/c1-3-10-9-6-8(14(11,12)13)5-4-7(9)2/h4-6,10H,3H2,1-2H3,(H,11,12,13)

Property Name	Value
Molecular Formula	C9H13NO3S
Molecular Weight	215.06
AlogP	1.67
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	66.4
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C9H13NO3S

Molecular Weight

215.06

AlogP

1.67

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

66.4

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	98-40-8
NORMAN SUSDAT
FDA SRS	L783G73YVM
PubChem	66819

Resources

Reference

CAS NUMBER

98-40-8

NORMAN SUSDAT

FDA SRS

L783G73YVM

PubChem

66819

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

2-(ETHYLAMINO)TOLUENE-4-SULPHONIC ACID

Structure

Physicochemical Descriptors

Cross References