EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	SBZ7FUN4BK
EPA CompTox	DTXSID5044782

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

SBZ7FUN4BK

EPA CompTox

DTXSID5044782


InChI Key	QZZSAWGVHXXMID-UHFFFAOYSA-N
Smiles	Nc1c2C(=O)c3ccccc3C(=O)c2c(Br)cc1S(O)(=O)=O
InChI	InChI=1S/C14H8BrNO5S/c15-8-5-9(22(19,20)21)12(16)11-10(8)13(17)6-3-1-2-4-7(6)14(11)18/h1-5H,16H2,(H,19,20,21)

InChI Key

QZZSAWGVHXXMID-UHFFFAOYSA-N

Smiles

Nc1c2C(=O)c3ccccc3C(=O)c2c(Br)cc1S(O)(=O)=O

InChI

InChI=1S/C14H8BrNO5S/c15-8-5-9(22(19,20)21)12(16)11-10(8)13(17)6-3-1-2-4-7(6)14(11)18/h1-5H,16H2,(H,19,20,21)

Property Name	Value
Molecular Formula	C14H8Br1N1O5S1
Molecular Weight	380.93
AlogP	2.05
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	114.53
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C14H8Br1N1O5S1

Molecular Weight

380.93

AlogP

2.05

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

114.53

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	116-81-4
NORMAN SUSDAT
FDA SRS	SBZ7FUN4BK
PubChem	22628
ChemSpider	21211.0

Resources

Reference

CAS NUMBER

116-81-4

NORMAN SUSDAT

FDA SRS

SBZ7FUN4BK

PubChem

22628

ChemSpider

21211.0

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-4-BROMO-9,10-DIOXO-9,10-DIHYDROANTHRACENE-2-SULFONIC ACID

Structure

Physicochemical Descriptors

Cross References