EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	WJ3CNV8WM2
EPA CompTox	DTXSID00241375

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

WJ3CNV8WM2

EPA CompTox

DTXSID00241375


InChI Key	JZSVJKNORISSFL-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCOC(=O)CC(O)(CC(=O)OCCCCCCCCCCCCCC)C(=O)OCCCCCCCCCCCCCC
InChI	InChI=1S/C48H92O7/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-53-45(49)43-48(52,47(51)55-42-39-36-33-30-27-24-21-18-15-12-9-6-3)44-46(50)54-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h52H,4-44H2,1-3H3

InChI Key

JZSVJKNORISSFL-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCOC(=O)CC(O)(CC(=O)OCCCCCCCCCCCCCC)C(=O)OCCCCCCCCCCCCCC

InChI

InChI=1S/C48H92O7/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-53-45(49)43-48(52,47(51)55-42-39-36-33-30-27-24-21-18-15-12-9-6-3)44-46(50)54-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h52H,4-44H2,1-3H3

Property Name	Value
Molecular Formula	C48H92O7
Molecular Weight	780.68
AlogP	14.23
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	44.0
Polar Surface Area	99.13
Heavy Atoms	55.0

Property Name

Value

Molecular Formula

C48H92O7

Molecular Weight

780.68

AlogP

14.23

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

44.0

Polar Surface Area

99.13

Heavy Atoms

55.0

Resources	Reference
CAS NUMBER	94277-81-3
NORMAN SUSDAT
FDA SRS	WJ3CNV8WM2
PubChem	3024225
ChemSpider	2290203.0

Resources

Reference

CAS NUMBER

94277-81-3

NORMAN SUSDAT

FDA SRS

WJ3CNV8WM2

PubChem

3024225

ChemSpider

2290203.0

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

TRITETRADECYL 2-HYDROXYPROPANE-1,2,3-TRICARBOXYLATE

Structure

Physicochemical Descriptors

Cross References