EcoDrugPlus


Keyword(s):	Industrial Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID6067676

Keyword(s):

Industrial Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID6067676


InChI Key	SOHBNMLQQDWLAV-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCC1=CC(O)=C(C=C1C(C)(C)C)C(C)(C)C
InChI	InChI=1S/C29H52O/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-22-27(30)26(29(5,6)7)23-25(24)28(2,3)4/h22-23,30H,8-21H2,1-7H3

InChI Key

SOHBNMLQQDWLAV-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCC1=CC(O)=C(C=C1C(C)(C)C)C(C)(C)C

InChI

InChI=1S/C29H52O/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-22-27(30)26(29(5,6)7)23-25(24)28(2,3)4/h22-23,30H,8-21H2,1-7H3

Property Name	Value
Molecular Formula	C29H52O
Molecular Weight	416.4
AlogP	9.62
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	14.0
Polar Surface Area	20.23
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C29H52O

Molecular Weight

416.4

AlogP

9.62

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

14.0

Polar Surface Area

20.23

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	32360-04-6
NORMAN SUSDAT

Resources

Reference

CAS NUMBER

32360-04-6

NORMAN SUSDAT

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

PHENOL, 2,4-BIS(1,1-DIMETHYLETHYL)-5-PENTADECYL-

Structure

Physicochemical Descriptors

Cross References