EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID30167852

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID30167852


InChI Key	JNVVHAUTUNBSEZ-UHFFFAOYSA-N
Smiles	CCOc1ccc(cc1)S(=O)(=O)Oc1cc(O)c2C(=O)c3c(cccc3)C(=O)c2c1N
InChI	InChI=1S/C22H17NO7S/c1-2-29-12-7-9-13(10-8-12)31(27,28)30-17-11-16(24)18-19(20(17)23)22(26)15-6-4-3-5-14(15)21(18)25/h3-11,24H,2,23H2,1H3

InChI Key

JNVVHAUTUNBSEZ-UHFFFAOYSA-N

Smiles

CCOc1ccc(cc1)S(=O)(=O)Oc1cc(O)c2C(=O)c3c(cccc3)C(=O)c2c1N

InChI

InChI=1S/C22H17NO7S/c1-2-29-12-7-9-13(10-8-12)31(27,28)30-17-11-16(24)18-19(20(17)23)22(26)15-6-4-3-5-14(15)21(18)25/h3-11,24H,2,23H2,1H3

Property Name	Value
Molecular Formula	C22H17N1O7S1
Molecular Weight	439.07
AlogP	2.92
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	132.99
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C22H17N1O7S1

Molecular Weight

439.07

AlogP

2.92

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

132.99

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	16517-80-9
NORMAN SUSDAT
PubChem	85467
ChemSpider	77081.0

Resources

Reference

CAS NUMBER

16517-80-9

NORMAN SUSDAT

PubChem

85467

ChemSpider

77081.0

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

1-AMINO-9,10-DIHYDRO-4-HYDROXY-9,10-DIOXO-2-ANTHRYL 4-ETHOXYBENZENESULPHONATE

Structure

Physicochemical Descriptors

Cross References