EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID50912482

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID50912482


InChI Key	QVORAESNJZSAMB-UHFFFAOYSA-N
Smiles	O=C(OC(C(=O)O)C(OC(=O)C)C(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCC)C
InChI	InChI=1/C27H46O11/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(31)35-19-22(18-28)38-27(34)25(37-21(3)30)24(26(32)33)36-20(2)29/h22,24-25,28H,4-19H2,1-3H3,(H,32,33)

InChI Key

QVORAESNJZSAMB-UHFFFAOYSA-N

Smiles

O=C(OC(C(=O)O)C(OC(=O)C)C(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCC)C

InChI

InChI=1/C27H46O11/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(31)35-19-22(18-28)38-27(34)25(37-21(3)30)24(26(32)33)36-20(2)29/h22,24-25,28H,4-19H2,1-3H3,(H,32,33)

Property Name	Value
Molecular Formula	C27H46O11
Molecular Weight	546.3
AlogP	3.86
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	23.0
Polar Surface Area	162.73
Heavy Atoms	38.0

Property Name

Value

Molecular Formula

C27H46O11

Molecular Weight

546.3

AlogP

3.86

Hydrogen Bond Acceptor

10.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

23.0

Polar Surface Area

162.73

Heavy Atoms

38.0

Resources	Reference
CAS NUMBER	99769-58-1
NORMAN SUSDAT
PubChem	113529

Resources

Reference

CAS NUMBER

99769-58-1

NORMAN SUSDAT

PubChem

113529

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-(HYDROXYMETHYL)-2-[(1-OXOHEXADECYL)OXY]ETHYL] HYDROGEN 2,3-DIACETOXYSUCCINATE

Structure

Physicochemical Descriptors

Cross References