EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	M94R1PM439

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

M94R1PM439


InChI Key	HEAHZSUCFKFERC-AXPXABNXSA-N
Smiles	CC1(C)C2CCC1(C[S](O)(=O)=O)C(=O)C2=Cc3ccc(cc3)/C=C4/C5CCC(C[S](O)(=O)=O)(C4=O)C5(C)C
InChI	InChI=1S/C28H34O8S2/c1-25(2)21-9-11-27(25,15-37(31,32)33)23(29)19(21)13-17-5-7-18(8-6-17)14-20-22-10-12-28(24(20)30,26(22,3)4)16-38(34,35)36/h5-8,13-14,21-22H,9-12,15-16H2,1-4H3,(H,31,32,33)(H,34,35,36)/b19-13-,20-14-

InChI Key

HEAHZSUCFKFERC-AXPXABNXSA-N

Smiles

CC1(C)C2CCC1(C[S](O)(=O)=O)C(=O)C2=Cc3ccc(cc3)/C=C4/C5CCC(C[S](O)(=O)=O)(C4=O)C5(C)C

InChI

InChI=1S/C28H34O8S2/c1-25(2)21-9-11-27(25,15-37(31,32)33)23(29)19(21)13-17-5-7-18(8-6-17)14-20-22-10-12-28(24(20)30,26(22,3)4)16-38(34,35)36/h5-8,13-14,21-22H,9-12,15-16H2,1-4H3,(H,31,32,33)(H,34,35,36)/b19-13-,20-14-

Property Name	Value
Molecular Formula	C28H34O8S2
Molecular Weight	562.17
AlogP	4.24
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	142.88
Heavy Atoms	38.0

Property Name

Value

Molecular Formula

C28H34O8S2

Molecular Weight

562.17

AlogP

4.24

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

142.88

Heavy Atoms

38.0

Resources	Reference
CAS NUMBER	90457-82-2
NORMAN SUSDAT
FDA SRS	M94R1PM439
PubChem	6442003
ChemSpider	4946116.0

Resources

Reference

CAS NUMBER

90457-82-2

NORMAN SUSDAT

FDA SRS

M94R1PM439

PubChem

6442003

ChemSpider

4946116.0

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

TEREPHTHALYLIDENE DICAMPHOR SULFONIC ACID

Structure

Physicochemical Descriptors

Cross References