EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID30234295

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID30234295


InChI Key	DWBYKKOMRNYEMS-UHFFFAOYSA-N
Smiles	Nc1c2C(=O)c3c(c(N)c(cc3)S(=O)(=O)O)C(=O)c2ccc1
InChI	InChI=1S/C14H10N2O5S/c15-8-3-1-2-6-10(8)13(17)7-4-5-9(22(19,20)21)12(16)11(7)14(6)18/h1-5H,15-16H2,(H,19,20,21)

InChI Key

DWBYKKOMRNYEMS-UHFFFAOYSA-N

Smiles

Nc1c2C(=O)c3c(c(N)c(cc3)S(=O)(=O)O)C(=O)c2ccc1

InChI

InChI=1S/C14H10N2O5S/c15-8-3-1-2-6-10(8)13(17)7-4-5-9(22(19,20)21)12(16)11(7)14(6)18/h1-5H,15-16H2,(H,19,20,21)

Property Name	Value
Molecular Formula	C14H10N2O5S1
Molecular Weight	318.03
AlogP	0.87
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	1.0
Polar Surface Area	140.55
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C14H10N2O5S1

Molecular Weight

318.03

AlogP

0.87

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

1.0

Polar Surface Area

140.55

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	85153-44-2
NORMAN SUSDAT
PubChem	3020434
ChemSpider	2287323.0

Resources

Reference

CAS NUMBER

85153-44-2

NORMAN SUSDAT

PubChem

3020434

ChemSpider

2287323.0

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

1,5-DIAMINO-9,10-DIHYDRO-9,10-DIOXOANTHRACENE-2-SULPHONIC ACID

Structure

Physicochemical Descriptors

Cross References