EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID80234205

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID80234205


InChI Key	BVHZVLKWODIZIW-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCCCCCCOC(=O)c1c(cc(cc1)C(=O)O)C(=O)O
InChI	InChI=1S/C31H50O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-37-31(36)27-23-22-26(29(32)33)25-28(27)30(34)35/h22-23,25H,2-21,24H2,1H3,(H,32,33)(H,34,35)

InChI Key

BVHZVLKWODIZIW-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCCCCCCOC(=O)c1c(cc(cc1)C(=O)O)C(=O)O

InChI

InChI=1S/C31H50O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-37-31(36)27-23-22-26(29(32)33)25-28(27)30(34)35/h22-23,25H,2-21,24H2,1H3,(H,32,33)(H,34,35)

Property Name	Value
Molecular Formula	C31H50O6
Molecular Weight	518.36
AlogP	9.06
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	24.0
Polar Surface Area	100.9
Heavy Atoms	37.0

Property Name

Value

Molecular Formula

C31H50O6

Molecular Weight

518.36

AlogP

9.06

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

24.0

Polar Surface Area

100.9

Heavy Atoms

37.0

Resources	Reference
CAS NUMBER	85098-98-2
NORMAN SUSDAT
PubChem	56842388
ChemSpider	21164594.0

Resources

Reference

CAS NUMBER

85098-98-2

NORMAN SUSDAT

PubChem

56842388

ChemSpider

21164594.0

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-DOCOSYL DIHYDROGEN BENZENE-1,2,4-TRICARBOXYLATE

Structure

Physicochemical Descriptors

Cross References