EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID201000839

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID201000839


InChI Key	HVIHEUQNVXCQBT-UHFFFAOYSA-N
Smiles	O=C(OCCC1(OC=2C(=C(C(O)=C(C2CC1)C)C)C)C)CCCCCCCCCCCCCCCCC
InChI	InChI=1/C33H56O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(34)36-25-24-33(5)23-22-29-28(4)31(35)26(2)27(3)32(29)37-33/h35H,6-25H2,1-5H3

InChI Key

HVIHEUQNVXCQBT-UHFFFAOYSA-N

Smiles

O=C(OCCC1(OC=2C(=C(C(O)=C(C2CC1)C)C)C)C)CCCCCCCCCCCCCCCCC

InChI

InChI=1/C33H56O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(34)36-25-24-33(5)23-22-29-28(4)31(35)26(2)27(3)32(29)37-33/h35H,6-25H2,1-5H3

Property Name	Value
Molecular Formula	C33H56O4
Molecular Weight	516.42
AlogP	9.6
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	19.0
Polar Surface Area	55.76
Heavy Atoms	37.0

Property Name

Value

Molecular Formula

C33H56O4

Molecular Weight

516.42

AlogP

9.6

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

19.0

Polar Surface Area

55.76

Heavy Atoms

37.0

Resources	Reference
CAS NUMBER	79922-11-5
NORMAN SUSDAT
PubChem	16205338

Resources

Reference

CAS NUMBER

79922-11-5

NORMAN SUSDAT

PubChem

16205338

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-(3,4-DIHYDRO-6-HYDROXY-2,5,7,8-TETRAMETHYL-2H-1-BENZOPYRAN-2-YL)ETHYL STEARATE

Structure

Physicochemical Descriptors

Cross References