EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID1068065

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID1068065


InChI Key	KJLPSBMDOIVXSN-UHFFFAOYSA-N
Smiles	CC(C)(c1ccc(Oc2ccc(C(=O)O)c(c2)C(=O)O)cc1)c1ccc(Oc2ccc(C(=O)O)c(c2)C(=O)O)cc1
InChI	InChI=1S/C31H24O10/c1-31(2,17-3-7-19(8-4-17)40-21-11-13-23(27(32)33)25(15-21)29(36)37)18-5-9-20(10-6-18)41-22-12-14-24(28(34)35)26(16-22)30(38)39/h3-16H,1-2H3,(H,32,33)(H,34,35)(H,36,37)(H,38,39)

InChI Key

KJLPSBMDOIVXSN-UHFFFAOYSA-N

Smiles

CC(C)(c1ccc(Oc2ccc(C(=O)O)c(c2)C(=O)O)cc1)c1ccc(Oc2ccc(C(=O)O)c(c2)C(=O)O)cc1

InChI

InChI=1S/C31H24O10/c1-31(2,17-3-7-19(8-4-17)40-21-11-13-23(27(32)33)25(15-21)29(36)37)18-5-9-20(10-6-18)41-22-12-14-24(28(34)35)26(16-22)30(38)39/h3-16H,1-2H3,(H,32,33)(H,34,35)(H,36,37)(H,38,39)

Property Name	Value
Molecular Formula	C31H24O10
Molecular Weight	556.14
AlogP	6.39
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	10.0
Polar Surface Area	167.66
Heavy Atoms	41.0

Property Name

Value

Molecular Formula

C31H24O10

Molecular Weight

556.14

AlogP

6.39

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

10.0

Polar Surface Area

167.66

Heavy Atoms

41.0

Resources	Reference
CAS NUMBER	38103-05-8
NORMAN SUSDAT
PubChem	169998
ChemSpider	148661.0

Resources

Reference

CAS NUMBER

38103-05-8

NORMAN SUSDAT

PubChem

169998

ChemSpider

148661.0

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

1,2-BENZENEDICARBOXYLIC ACID, 4,4'-[(1-METHYLETHYLIDENE)BIS(4,1-PHENYLENEOXY)]BIS-

Structure

Physicochemical Descriptors

Cross References