EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID90917592

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID90917592


InChI Key	YOCODWKDRYTJHK-UHFFFAOYSA-N
Smiles	O=C(OCC(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCC)CCCCCCCCCCC(O)CCCCCC
InChI	InChI=1/C48H96O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-32-35-39-43-47(50)45-52-48(51)44-40-36-33-30-29-31-34-38-42-46(49)41-37-8-6-4-2/h46-47,49-50H,3-45H2,1-2H3

InChI Key

YOCODWKDRYTJHK-UHFFFAOYSA-N

Smiles

O=C(OCC(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCC)CCCCCCCCCCC(O)CCCCCC

InChI

InChI=1/C48H96O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-32-35-39-43-47(50)45-52-48(51)44-40-36-33-30-29-31-34-38-42-46(49)41-37-8-6-4-2/h46-47,49-50H,3-45H2,1-2H3

Property Name	Value
Molecular Formula	C48H96O4
Molecular Weight	736.73
AlogP	15.68
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	45.0
Polar Surface Area	66.76
Heavy Atoms	52.0

Property Name

Value

Molecular Formula

C48H96O4

Molecular Weight

736.73

AlogP

15.68

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

45.0

Polar Surface Area

66.76

Heavy Atoms

52.0

Resources	Reference
CAS NUMBER	93840-70-1
NORMAN SUSDAT
PubChem	3022577

Resources

Reference

CAS NUMBER

93840-70-1

NORMAN SUSDAT

PubChem

3022577

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

2-HYDROXYTRIACONTYL 12-HYDROXYOCTADECANOATE

Structure

Physicochemical Descriptors

Cross References