EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	6PSW4U6SZE
EPA CompTox	DTXSID901147189

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

6PSW4U6SZE

EPA CompTox

DTXSID901147189


InChI Key	AIOACQSIUYJNGF-UHFFFAOYSA-N
Smiles	O=C(OC1=C(N=NC2=NC=CC=C2)C=C(C=3C=CC=CC13)S(=O)(=O)O)C(C)(C)C
InChI	InChI=1/C20H19N3O5S/c1-20(2,3)19(24)28-18-14-9-5-4-8-13(14)16(29(25,26)27)12-15(18)22-23-17-10-6-7-11-21-17/h4-12H,1-3H3,(H,25,26,27)

InChI Key

AIOACQSIUYJNGF-UHFFFAOYSA-N

Smiles

O=C(OC1=C(N=NC2=NC=CC=C2)C=C(C=3C=CC=CC13)S(=O)(=O)O)C(C)(C)C

InChI

InChI=1/C20H19N3O5S/c1-20(2,3)19(24)28-18-14-9-5-4-8-13(14)16(29(25,26)27)12-15(18)22-23-17-10-6-7-11-21-17/h4-12H,1-3H3,(H,25,26,27)

Property Name	Value
Molecular Formula	C20H19N3O5S
Molecular Weight	413.1
AlogP	4.85
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	118.28
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C20H19N3O5S

Molecular Weight

413.1

AlogP

4.85

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

118.28

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	94006-36-7
NORMAN SUSDAT
FDA SRS	6PSW4U6SZE
PubChem	16205936

Resources

Reference

CAS NUMBER

94006-36-7

NORMAN SUSDAT

FDA SRS

6PSW4U6SZE

PubChem

16205936

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-PYRIDYLAZO)-4-SULPHO-1-NAPHTHYL PIVALATE

Structure

Physicochemical Descriptors

Cross References