EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	6BK42Q4304
EPA CompTox	DTXSID70178861

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

6BK42Q4304

EPA CompTox

DTXSID70178861


InChI Key	YLGIIVBDSLVWDR-BBIVZNJYSA-N
Smiles	CC1(C)S[C@H]2N([C@H]1C(=O)O)C(=O)C2(Br)Br
InChI	InChI=1S/C8H9Br2NO3S/c1-7(2)3(4(12)13)11-5(14)8(9,10)6(11)15-7/h3,6H,1-2H3,(H,12,13)/t3-,6+/m0/s1

InChI Key

YLGIIVBDSLVWDR-BBIVZNJYSA-N

Smiles

CC1(C)S[C@H]2N([C@H]1C(=O)O)C(=O)C2(Br)Br

InChI

InChI=1S/C8H9Br2NO3S/c1-7(2)3(4(12)13)11-5(14)8(9,10)6(11)15-7/h3,6H,1-2H3,(H,12,13)/t3-,6+/m0/s1

Property Name	Value
Molecular Formula	C8H9Br2N1O3S1
Molecular Weight	356.87
AlogP	1.62
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	57.61
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C8H9Br2N1O3S1

Molecular Weight

356.87

AlogP

1.62

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

57.61

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	24158-88-1
NORMAN SUSDAT
FDA SRS	6BK42Q4304
PubChem	90376
ChemSpider	81594.0

Resources

Reference

CAS NUMBER

24158-88-1

NORMAN SUSDAT

FDA SRS

6BK42Q4304

PubChem

90376

ChemSpider

81594.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

6,6-DIBROMOPENICILLANIC ACID

Structure

Physicochemical Descriptors

Cross References