EcoDrugPlus


Keyword(s):	Surfactants ; Indoor Environment Substances ; Food Contact Chemicals ; Plastic additives
Molecule Category	Free-form
EPA CompTox	DTXSID0026339

Keyword(s):

Surfactants ; Indoor Environment Substances ; Food Contact Chemicals ; Plastic additives

Molecule Category

Free-form

EPA CompTox

DTXSID0026339


InChI Key	GVJHHUAWPYXKBD-IEOSBIPESA-N
Smiles	Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2
InChI	InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m1/s1

InChI Key

GVJHHUAWPYXKBD-IEOSBIPESA-N

Smiles

Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2

InChI

InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m1/s1

Property Name	Value
Molecular Formula	C29H50O2
Molecular Weight	430.38
AlogP	8.84
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	12.0
Polar Surface Area	29.46
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C29H50O2

Molecular Weight

430.38

AlogP

8.84

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

12.0

Polar Surface Area

29.46

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	59-02-9
NORMAN SUSDAT
PubChem	14985

Resources

Reference

CAS NUMBER

59-02-9

NORMAN SUSDAT

PubChem

14985

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...

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

Last update: Monday, 3 November 2025

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