EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID8067866

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID8067866


InChI Key	NMKFVGALBGZKGW-UHFFFAOYSA-M
Smiles	[Na+].CC(C)c1cc(/C(=C/2C=C(C(C)C)C(=O)C(=C2C)Br)/c2c(cccc2)S(=O)(=O)[O-])c(C)c(Br)c1O
InChI	InChI=1S/C27H28Br2O5S/c1-13(2)18-11-20(15(5)24(28)26(18)30)23(17-9-7-8-10-22(17)35(32,33)34)21-12-19(14(3)4)27(31)25(29)16(21)6/h7-14,30H,1-6H3,(H,32,33,34)/b23-21+

InChI Key

NMKFVGALBGZKGW-UHFFFAOYSA-M

Smiles

[Na+].CC(C)c1cc(/C(=C/2C=C(C(C)C)C(=O)C(=C2C)Br)/c2c(cccc2)S(=O)(=O)[O-])c(C)c(Br)c1O

InChI

InChI=1S/C27H28Br2O5S/c1-13(2)18-11-20(15(5)24(28)26(18)30)23(17-9-7-8-10-22(17)35(32,33)34)21-12-19(14(3)4)27(31)25(29)16(21)6/h7-14,30H,1-6H3,(H,32,33,34)/b23-21+

Property Name	Value
Molecular Formula	C27H28Br2O5S1
Molecular Weight	622.0
AlogP	7.47
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	91.67
Heavy Atoms	35.0

Property Name

Value

Molecular Formula

C27H28Br2O5S1

Molecular Weight

622.0

AlogP

7.47

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

91.67

Heavy Atoms

35.0

Resources	Reference
CAS NUMBER	34722-90-2
NORMAN SUSDAT
PubChem	5157491
ChemSpider	21229921.0

Resources

Reference

CAS NUMBER

34722-90-2

NORMAN SUSDAT

PubChem

5157491

ChemSpider

21229921.0

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...

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Last update: Monday, 3 November 2025

PHENOL, 4,4'-(1,1-DIOXIDO-3H-2,1-BENZOXATHIOL-3-YLIDENE)BIS[2-BROMO-3-METHYL-6-(1-METHYLETHYL)-, MONOSODIUM SALT

Structure

Physicochemical Descriptors

Cross References