EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID10887046

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID10887046


InChI Key	BOGZDDCCRGHCMS-UHFFFAOYSA-N
Smiles	O=C(OCCCC)CC(O)(C(=O)OCCCCCCCCCCCCCCCCCC)CC(=O)OCCCCCCCCCCCCCCCCCC
InChI	InChI=1/C46H88O7/c1-4-7-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-52-44(48)42-46(50,41-43(47)51-38-9-6-3)45(49)53-40-37-35-33-31-29-27-25-23-21-19-17-15-13-11-8-5-2/h50H,4-42H2,1-3H3

InChI Key

BOGZDDCCRGHCMS-UHFFFAOYSA-N

Smiles

O=C(OCCCC)CC(O)(C(=O)OCCCCCCCCCCCCCCCCCC)CC(=O)OCCCCCCCCCCCCCCCCCC

InChI

InChI=1/C46H88O7/c1-4-7-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-52-44(48)42-46(50,41-43(47)51-38-9-6-3)45(49)53-40-37-35-33-31-29-27-25-23-21-19-17-15-13-11-8-5-2/h50H,4-42H2,1-3H3

Property Name	Value
Molecular Formula	C46H88O7
Molecular Weight	752.65
AlogP	13.45
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	42.0
Polar Surface Area	99.13
Heavy Atoms	53.0

Property Name

Value

Molecular Formula

C46H88O7

Molecular Weight

752.65

AlogP

13.45

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

42.0

Polar Surface Area

99.13

Heavy Atoms

53.0

Resources	Reference
CAS NUMBER	67939-32-6
NORMAN SUSDAT
PubChem	21118213

Resources

Reference

CAS NUMBER

67939-32-6

NORMAN SUSDAT

PubChem

21118213

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-BUTYL 2,3-DIOCTADECYL 2-HYDROXYPROPANE-1,2,3-TRICARBOXYLATE

Structure

Physicochemical Descriptors

Cross References