EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID10240697

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID10240697


InChI Key	KBJZPJQIRAGVPD-UHFFFAOYSA-N
Smiles	CCOC(=O)OC(=O)C1=C(OC)C(OC)=CC(=C1)S(=O)(=O)NC
InChI	InChI=1S/C13H17NO8S/c1-5-21-13(16)22-12(15)9-6-8(23(17,18)14-2)7-10(19-3)11(9)20-4/h6-7,14H,5H2,1-4H3

InChI Key

KBJZPJQIRAGVPD-UHFFFAOYSA-N

Smiles

CCOC(=O)OC(=O)C1=C(OC)C(OC)=CC(=C1)S(=O)(=O)NC

InChI

InChI=1S/C13H17NO8S/c1-5-21-13(16)22-12(15)9-6-8(23(17,18)14-2)7-10(19-3)11(9)20-4/h6-7,14H,5H2,1-4H3

Property Name	Value
Molecular Formula	C13H17N1O8S1
Molecular Weight	347.07
AlogP	0.93
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	117.23
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C13H17N1O8S1

Molecular Weight

347.07

AlogP

0.93

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

117.23

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	94134-09-5
NORMAN SUSDAT
PubChem	44151500
ChemSpider	57494865.0

Resources

Reference

CAS NUMBER

94134-09-5

NORMAN SUSDAT

PubChem

44151500

ChemSpider

57494865.0

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

2,3-DIMETHOXY-5-(N-METHYLSULPHAMOYL)BENZOIC ACID, ANHYDRIDE WITH ETHYL HYDROGEN CARBONATE

Structure

Physicochemical Descriptors

Cross References