EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Q7GT975TCW
EPA CompTox	DTXSID8063383

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Q7GT975TCW

EPA CompTox

DTXSID8063383


InChI Key	BBEQQKBWUHCIOU-UHFFFAOYSA-N
Smiles	CN(C)c1cccc2c1cccc2S(=O)(=O)[O-]
InChI	InChI=1S/C12H13NO3S/c1-13(2)11-7-3-6-10-9(11)5-4-8-12(10)17(14,15)16/h3-8H,1-2H3,(H,14,15,16)

InChI Key

BBEQQKBWUHCIOU-UHFFFAOYSA-N

Smiles

CN(C)c1cccc2c1cccc2S(=O)(=O)[O-]

InChI

InChI=1S/C12H13NO3S/c1-13(2)11-7-3-6-10-9(11)5-4-8-12(10)17(14,15)16/h3-8H,1-2H3,(H,14,15,16)

Property Name	Value
Molecular Formula	C12H13N1O3S1
Molecular Weight	251.06
AlogP	2.15
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	57.61
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C12H13N1O3S1

Molecular Weight

251.06

AlogP

2.15

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

57.61

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	4272-77-9
NORMAN SUSDAT
FDA SRS	Q7GT975TCW
PubChem	1792
ChemSpider	1726.0

Resources

Reference

CAS NUMBER

4272-77-9

NORMAN SUSDAT

FDA SRS

Q7GT975TCW

PubChem

1792

ChemSpider

1726.0

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-NAPHTHALENESULFONIC ACID, 5-(DIMETHYLAMINO)-

Structure

Physicochemical Descriptors

Cross References