EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID60947725

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID60947725


InChI Key	JSLRLHQGFHBXED-UHFFFAOYSA-N
Smiles	[N-]=[N+]=C1C=CC=2C(=CC=CC2S(=O)(=O)OC=3C=CC=4C=CC=CC4C3CC5=C(O)C=CC=6C=CC=CC65)C1=O
InChI	InChI=1/C31H20N2O5S/c32-33-27-15-14-23-24(31(27)35)10-5-11-30(23)39(36,37)38-29-17-13-20-7-2-4-9-22(20)26(29)18-25-21-8-3-1-6-19(21)12-16-28(25)34/h1-17,34H,18H2

InChI Key

JSLRLHQGFHBXED-UHFFFAOYSA-N

Smiles

[N-]=[N+]=C1C=CC=2C(=CC=CC2S(=O)(=O)OC=3C=CC=4C=CC=CC4C3CC5=C(O)C=CC=6C=CC=CC65)C1=O

InChI

InChI=1/C31H20N2O5S/c32-33-27-15-14-23-24(31(27)35)10-5-11-30(23)39(36,37)38-29-17-13-20-7-2-4-9-22(20)26(29)18-25-21-8-3-1-6-19(21)12-16-28(25)34/h1-17,34H,18H2

Property Name	Value
Molecular Formula	C31H21N2O5S
Molecular Weight	532.11
AlogP	5.94
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	117.07
Heavy Atoms	39.0

Property Name

Value

Molecular Formula

C31H21N2O5S

Molecular Weight

532.11

AlogP

5.94

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

117.07

Heavy Atoms

39.0

Resources	Reference
CAS NUMBER	2481-91-6
NORMAN SUSDAT

Resources

Reference

CAS NUMBER

2481-91-6

NORMAN SUSDAT

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-[(2-HYDROXYNAPHTHYL)METHYL]-2-NAPHTHYL 6-DIAZO-5,6-DIHYDRO-5-OXONAPHTHALENE-1-SULPHONATE

Structure

Physicochemical Descriptors

Cross References