EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	KJY26ZX6V6
EPA CompTox	DTXSID5067639

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

KJY26ZX6V6

EPA CompTox

DTXSID5067639


InChI Key	XPOZBIYYMBIUAO-UHFFFAOYSA-N
Smiles	CC(C)(C)c1ccc(OS(=O)(=O)c2cccc3c2C=CC(=[N+]=[N-])C3=O)cc1
InChI	InChI=1S/C20H18N2O4S/c1-20(2,3)13-7-9-14(10-8-13)26-27(24,25)18-6-4-5-16-15(18)11-12-17(22-21)19(16)23/h4-12H,1-3H3

InChI Key

XPOZBIYYMBIUAO-UHFFFAOYSA-N

Smiles

CC(C)(C)c1ccc(OS(=O)(=O)c2cccc3c2C=CC(=[N+]=[N-])C3=O)cc1

InChI

InChI=1S/C20H18N2O4S/c1-20(2,3)13-7-9-14(10-8-13)26-27(24,25)18-6-4-5-16-15(18)11-12-17(22-21)19(16)23/h4-12H,1-3H3

Property Name	Value
Molecular Formula	C20H18N2O4S1
Molecular Weight	382.1
AlogP	3.63
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	3.0
Polar Surface Area	96.84
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C20H18N2O4S1

Molecular Weight

382.1

AlogP

3.63

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

3.0

Polar Surface Area

96.84

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	31600-99-4
NORMAN SUSDAT
FDA SRS	KJY26ZX6V6
PubChem	169328
ChemSpider	148091.0

Resources

Reference

CAS NUMBER

31600-99-4

NORMAN SUSDAT

FDA SRS

KJY26ZX6V6

PubChem

169328

ChemSpider

148091.0

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, 6-DIAZO-5,6-DIHYDRO-5-OXO-, 4-(1,1-DIMETHYLETHYL)PHENYL ESTER

Structure

Physicochemical Descriptors

Cross References