EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	1T4ED54M8S
EPA CompTox	DTXSID20973823

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

1T4ED54M8S

EPA CompTox

DTXSID20973823


InChI Key	FRBBYVCAMAHYTI-UHFFFAOYSA-N
Smiles	O=C(OC(C)CCCCCCCCCCCCCC)CCCCC(=O)OC(C)CCCCCCCCCCCCCC
InChI	InChI=1/C38H74O4/c1-5-7-9-11-13-15-17-19-21-23-25-27-31-35(3)41-37(39)33-29-30-34-38(40)42-36(4)32-28-26-24-22-20-18-16-14-12-10-8-6-2/h35-36H,5-34H2,1-4H3

InChI Key

FRBBYVCAMAHYTI-UHFFFAOYSA-N

Smiles

O=C(OC(C)CCCCCCCCCCCCCC)CCCCC(=O)OC(C)CCCCCCCCCCCCCC

InChI

InChI=1/C38H74O4/c1-5-7-9-11-13-15-17-19-21-23-25-27-31-35(3)41-37(39)33-29-30-34-38(40)42-36(4)32-28-26-24-22-20-18-16-14-12-10-8-6-2/h35-36H,5-34H2,1-4H3

Property Name	Value
Molecular Formula	C38H74O4
Molecular Weight	594.56
AlogP	12.59
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	33.0
Polar Surface Area	52.6
Heavy Atoms	42.0

Property Name

Value

Molecular Formula

C38H74O4

Molecular Weight

594.56

AlogP

12.59

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

33.0

Polar Surface Area

52.6

Heavy Atoms

42.0

Resources	Reference
CAS NUMBER	58262-41-2
NORMAN SUSDAT
FDA SRS	1T4ED54M8S
PubChem	94010

Resources

Reference

CAS NUMBER

58262-41-2

NORMAN SUSDAT

FDA SRS

1T4ED54M8S

PubChem

94010

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

BIS(1-METHYLPENTADECYL) ADIPATE

Structure

Physicochemical Descriptors

Cross References