EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID5028667

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID5028667


InChI Key	ALEROMXYYSQFLX-UHFFFAOYSA-N
Smiles	O=C(OCCCC(C)C)C=1C=CC=CC1C(=O)OCCCC(C)C
InChI	InChI=1/C20H30O4/c1-15(2)9-7-13-23-19(21)17-11-5-6-12-18(17)20(22)24-14-8-10-16(3)4/h5-6,11-12,15-16H,7-10,13-14H2,1-4H3

InChI Key

ALEROMXYYSQFLX-UHFFFAOYSA-N

Smiles

O=C(OCCCC(C)C)C=1C=CC=CC1C(=O)OCCCC(C)C

InChI

InChI=1/C20H30O4/c1-15(2)9-7-13-23-19(21)17-11-5-6-12-18(17)20(22)24-14-8-10-16(3)4/h5-6,11-12,15-16H,7-10,13-14H2,1-4H3

Property Name	Value
Molecular Formula	C20H30O4
Molecular Weight	334.21
AlogP	4.87
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	10.0
Polar Surface Area	52.6
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C20H30O4

Molecular Weight

334.21

AlogP

4.87

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

10.0

Polar Surface Area

52.6

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	68515-50-4
NORMAN SUSDAT
PubChem	8970

Resources

Reference

CAS NUMBER

68515-50-4

NORMAN SUSDAT

PubChem

8970

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

1,2-BENZENEDICARBOXYLIC ACID, DIHEXYL ESTER, BRANCHED AND LINEAR

Structure

Physicochemical Descriptors

Cross References