EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID6065892

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID6065892


InChI Key	LMTGYJHIOQZSAA-UHFFFAOYSA-N
Smiles	CC(C)(C)CC(C)(C)c1ccc(O)c(c1)S(=O)(=O)c1cc(ccc1O)C(C)(C)CC(C)(C)C
InChI	InChI=1S/C28H42O4S/c1-25(2,3)17-27(7,8)19-11-13-21(29)23(15-19)33(31,32)24-16-20(12-14-22(24)30)28(9,10)18-26(4,5)6/h11-16,29-30H,17-18H2,1-10H3

InChI Key

LMTGYJHIOQZSAA-UHFFFAOYSA-N

Smiles

CC(C)(C)CC(C)(C)c1ccc(O)c(c1)S(=O)(=O)c1cc(ccc1O)C(C)(C)CC(C)(C)C

InChI

InChI=1S/C28H42O4S/c1-25(2,3)17-27(7,8)19-11-13-21(29)23(15-19)33(31,32)24-16-20(12-14-22(24)30)28(9,10)18-26(4,5)6/h11-16,29-30H,17-18H2,1-10H3

Property Name	Value
Molecular Formula	C28H42O4S1
Molecular Weight	474.28
AlogP	7.36
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	74.6
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C28H42O4S1

Molecular Weight

474.28

AlogP

7.36

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

74.6

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	15452-89-8
NORMAN SUSDAT
PubChem	84923
ChemSpider	76611.0

Resources

Reference

CAS NUMBER

15452-89-8

NORMAN SUSDAT

PubChem

84923

ChemSpider

76611.0

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, 2,2'-SULFONYLBIS[4-(1,1,3,3-TETRAMETHYLBUTYL)-

Structure

Physicochemical Descriptors

Cross References