EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID50233629

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID50233629


InChI Key	SYYIUDGACHQXAN-UHFFFAOYSA-N
Smiles	CC(C)c1c(O)c(O)c(C=O)c2c(O)c(c(C)cc12)c1c(C)cc2c(C(C)C)c(O)c(OC(=O)C)c(C=O)c2c1O
InChI	InChI=1S/C32H32O9/c1-12(2)21-17-8-14(5)23(28(37)25(17)19(10-33)27(36)30(21)39)24-15(6)9-18-22(13(3)4)31(40)32(41-16(7)35)20(11-34)26(18)29(24)38/h8-13,36-40H,1-7H3

InChI Key

SYYIUDGACHQXAN-UHFFFAOYSA-N

Smiles

CC(C)c1c(O)c(O)c(C=O)c2c(O)c(c(C)cc12)c1c(C)cc2c(C(C)C)c(O)c(OC(=O)C)c(C=O)c2c1O

InChI

InChI=1S/C32H32O9/c1-12(2)21-17-8-14(5)23(28(37)25(17)19(10-33)27(36)30(21)39)24-15(6)9-18-22(13(3)4)31(40)32(41-16(7)35)20(11-34)26(18)29(24)38/h8-13,36-40H,1-7H3

Property Name	Value
Molecular Formula	C32H32O9
Molecular Weight	560.2
AlogP	6.6
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	6.0
Polar Surface Area	161.59
Heavy Atoms	41.0

Property Name

Value

Molecular Formula

C32H32O9

Molecular Weight

560.2

AlogP

6.6

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

6.0

Polar Surface Area

161.59

Heavy Atoms

41.0

Resources	Reference
CAS NUMBER	84625-57-0
NORMAN SUSDAT
PubChem	44153924
ChemSpider	11556126.0

Resources

Reference

CAS NUMBER

84625-57-0

NORMAN SUSDAT

PubChem

44153924

ChemSpider

11556126.0

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

1,1',6,6',7,7'-HEXAHYDROXY-5,5'-DIISOPROPYL-3,3'-DIMETHYL(2,2'-BINAPHTHALENE)-8,8'-DICARBALDEHYDE MONOACETATE

Structure

Physicochemical Descriptors

Cross References