EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	HC3LAM6UP2
EPA CompTox	DTXSID50240419

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

HC3LAM6UP2

EPA CompTox

DTXSID50240419


InChI Key	XNVDNLONLAEARB-UHFFFAOYSA-N
Smiles	OCCN(CCO)COc1nsc2ccccc12
InChI	InChI=1S/C12H16N2O3S/c15-7-5-14(6-8-16)9-17-12-10-3-1-2-4-11(10)18-13-12/h1-4,15-16H,5-9H2

InChI Key

XNVDNLONLAEARB-UHFFFAOYSA-N

Smiles

OCCN(CCO)COc1nsc2ccccc12

InChI

InChI=1S/C12H16N2O3S/c15-7-5-14(6-8-16)9-17-12-10-3-1-2-4-11(10)18-13-12/h1-4,15-16H,5-9H2

Property Name	Value
Molecular Formula	C12H16N2O3S1
Molecular Weight	268.09
AlogP	0.92
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	65.82
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C12H16N2O3S1

Molecular Weight

268.09

AlogP

0.92

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

7.0

Polar Surface Area

65.82

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	94087-32-8
NORMAN SUSDAT
FDA SRS	HC3LAM6UP2
PubChem	53422708
ChemSpider	21166642.0

Resources

Reference

CAS NUMBER

94087-32-8

NORMAN SUSDAT

FDA SRS

HC3LAM6UP2

PubChem

53422708

ChemSpider

21166642.0

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

2,2'-(((1,2-BENZISOTHIAZOL-3-YLOXY)METHYL)IMINO)BISETHANOL

Structure

Physicochemical Descriptors

Cross References