EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID80912556

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID80912556


InChI Key	MGNDTAFZQITDRD-UHFFFAOYSA-M
Smiles	O=C(OC(C(=O)[O-])C(OC(=O)C)C(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)C(OC(=O)C)C(OC(=O)C)C(=O)O)C
InChI	InChI=1/C37H58O18/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-29(42)49-22-28(55-37(48)33(54-27(5)41)31(35(45)46)52-25(3)39)23-50-36(47)32(53-26(4)40)30(34(43)44)51-24(2)38/h28,30-33H,6-23H2,1-5H3,(H,43,44)(H,45,46)/p-1

InChI Key

MGNDTAFZQITDRD-UHFFFAOYSA-M

Smiles

O=C(OC(C(=O)[O-])C(OC(=O)C)C(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)C(OC(=O)C)C(OC(=O)C)C(=O)O)C

InChI

InChI=1/C37H58O18/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-29(42)49-22-28(55-37(48)33(54-27(5)41)31(35(45)46)52-25(3)39)23-50-36(47)32(53-26(4)40)30(34(43)44)51-24(2)38/h28,30-33H,6-23H2,1-5H3,(H,43,44)(H,45,46)/p-1

Property Name	Value
Molecular Formula	C37H58O18
Molecular Weight	789.36
AlogP	2.81
Hydrogen Bond Acceptor	17.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	31.0
Polar Surface Area	261.53
Heavy Atoms	55.0

Property Name

Value

Molecular Formula

C37H58O18

Molecular Weight

789.36

AlogP

2.81

Hydrogen Bond Acceptor

17.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

31.0

Polar Surface Area

261.53

Heavy Atoms

55.0

Resources	Reference
CAS NUMBER	99670-21-0
NORMAN SUSDAT
PubChem	113431

Resources

Reference

CAS NUMBER

99670-21-0

NORMAN SUSDAT

PubChem

113431

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-[[(1-OXOOCTADECYL)OXY]METHYL]ETHYLENE 2,3-BIS(ACETOXY)SUCCINATE

Structure

Physicochemical Descriptors

Cross References