EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID20241039

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID20241039


InChI Key	WKDVTRCQGQPBNB-UHFFFAOYSA-N
Smiles	CC(C)(C)OS(=O)(=O)c1cccc2c1C=CC(=[N+]=[N-])C2=O
InChI	InChI=1S/C14H14N2O4S/c1-14(2,3)20-21(18,19)12-6-4-5-10-9(12)7-8-11(16-15)13(10)17/h4-8H,1-3H3

InChI Key

WKDVTRCQGQPBNB-UHFFFAOYSA-N

Smiles

CC(C)(C)OS(=O)(=O)c1cccc2c1C=CC(=[N+]=[N-])C2=O

InChI

InChI=1S/C14H14N2O4S/c1-14(2,3)20-21(18,19)12-6-4-5-10-9(12)7-8-11(16-15)13(10)17/h4-8H,1-3H3

Property Name	Value
Molecular Formula	C14H14N2O4S1
Molecular Weight	306.07
AlogP	2.07
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	2.0
Polar Surface Area	96.84
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C14H14N2O4S1

Molecular Weight

306.07

AlogP

2.07

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

2.0

Polar Surface Area

96.84

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	94202-17-2
NORMAN SUSDAT
PubChem	6366495
ChemSpider	4897022.0

Resources

Reference

CAS NUMBER

94202-17-2

NORMAN SUSDAT

PubChem

6366495

ChemSpider

4897022.0

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

TERT-BUTYL 6-DIAZO-5,6-DIHYDRO-5-OXONAPHTHALENE-1-SULPHONATE

Structure

Physicochemical Descriptors

Cross References