EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID00379905

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID00379905


InChI Key	LRYLVFIUTJMZBY-UHFFFAOYSA-N
Smiles	C1=CC=C(C=C1)S(=O)(=O)N2C3=CC=CC=C3C=C2CO
InChI	InChI=1S/C15H13NO3S/c17-11-13-10-12-6-4-5-9-15(12)16(13)20(18,19)14-7-2-1-3-8-14/h1-10,17H,11H2

InChI Key

LRYLVFIUTJMZBY-UHFFFAOYSA-N

Smiles

C1=CC=C(C=C1)S(=O)(=O)N2C3=CC=CC=C3C=C2CO

InChI

InChI=1S/C15H13NO3S/c17-11-13-10-12-6-4-5-9-15(12)16(13)20(18,19)14-7-2-1-3-8-14/h1-10,17H,11H2

Property Name	Value
Molecular Formula	C15H13N1O3S1
Molecular Weight	287.06
AlogP	2.37
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	59.3
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C15H13N1O3S1

Molecular Weight

287.06

AlogP

2.37

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

59.3

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	73282-11-8
NORMAN SUSDAT
PubChem	2776227
ChemSpider	2056548.0

Resources

Reference

CAS NUMBER

73282-11-8

NORMAN SUSDAT

PubChem

2776227

ChemSpider

2056548.0

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...

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Last update: Monday, 3 November 2025

[1-(BENZENESULFONYL)-1H-INDOL-2-YL]METHANOL

Structure

Physicochemical Descriptors

Cross References