EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID1065714

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID1065714


InChI Key	DQTIHYAULLHSID-UHFFFAOYSA-N
Smiles	Nc1cc(c(N)c2c1C(=O)c1c(cccc1)C2=O)S(=O)(=O)Oc1ccccc1
InChI	InChI=1S/C20H14N2O5S/c21-14-10-15(28(25,26)27-11-6-2-1-3-7-11)18(22)17-16(14)19(23)12-8-4-5-9-13(12)20(17)24/h1-10H,21-22H2

InChI Key

DQTIHYAULLHSID-UHFFFAOYSA-N

Smiles

Nc1cc(c(N)c2c1C(=O)c1c(cccc1)C2=O)S(=O)(=O)Oc1ccccc1

InChI

InChI=1S/C20H14N2O5S/c21-14-10-15(28(25,26)27-11-6-2-1-3-7-11)18(22)17-16(14)19(23)12-8-4-5-9-13(12)20(17)24/h1-10H,21-22H2

Property Name	Value
Molecular Formula	C20H14N2O5S1
Molecular Weight	394.06
AlogP	2.39
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	129.55
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C20H14N2O5S1

Molecular Weight

394.06

AlogP

2.39

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

129.55

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	14130-41-7
NORMAN SUSDAT
PubChem	84219
ChemSpider	75977.0

Resources

Reference

CAS NUMBER

14130-41-7

NORMAN SUSDAT

PubChem

84219

ChemSpider

75977.0

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

2-ANTHRACENESULFONIC ACID, 1,4-DIAMINO-9,10-DIHYDRO-9,10-DIOXO-, PHENYL ESTER

Structure

Physicochemical Descriptors

Cross References