EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	939U41013O
EPA CompTox	DTXSID50223348

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

939U41013O

EPA CompTox

DTXSID50223348


InChI Key	MYTRGBGGRICZGN-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCC(=O)Oc1ccc2c(Oc3cc(OC(=O)CCCCCCCCCCC)ccc3C22OC(=O)c3ccccc23)c1
InChI	InChI=1S/C44H56O7/c1-3-5-7-9-11-13-15-17-19-25-41(45)48-33-27-29-37-39(31-33)50-40-32-34(49-42(46)26-20-18-16-14-12-10-8-6-4-2)28-30-38(40)44(37)36-24-22-21-23-35(36)43(47)51-44/h21-24,27-32H,3-20,25-26H2,1-2H3

InChI Key

MYTRGBGGRICZGN-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCC(=O)Oc1ccc2c(Oc3cc(OC(=O)CCCCCCCCCCC)ccc3C22OC(=O)c3ccccc23)c1

InChI

InChI=1S/C44H56O7/c1-3-5-7-9-11-13-15-17-19-25-41(45)48-33-27-29-37-39(31-33)50-40-32-34(49-42(46)26-20-18-16-14-12-10-8-6-4-2)28-30-38(40)44(37)36-24-22-21-23-35(36)43(47)51-44/h21-24,27-32H,3-20,25-26H2,1-2H3

Property Name	Value
Molecular Formula	C44H56O7
Molecular Weight	696.4
AlogP	11.91
Hydrogen Bond Acceptor	7.0
Number of Rotational Bond	22.0
Polar Surface Area	88.13
Heavy Atoms	51.0

Property Name

Value

Molecular Formula

C44H56O7

Molecular Weight

696.4

AlogP

11.91

Hydrogen Bond Acceptor

7.0

Number of Rotational Bond

22.0

Polar Surface Area

88.13

Heavy Atoms

51.0

Resources	Reference
CAS NUMBER	7308-90-9
NORMAN SUSDAT
FDA SRS	939U41013O
PubChem	81743
ChemSpider	73759.0

Resources

Reference

CAS NUMBER

7308-90-9

NORMAN SUSDAT

FDA SRS

939U41013O

PubChem

81743

ChemSpider

73759.0

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, 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

FLUORESCEIN DILAURATE

Structure

Physicochemical Descriptors

Cross References