EcoDrugPlus


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

Keyword(s):

Human Metabolites

Molecule Category

Free-form


InChI Key	LALMYSXJJWCRDR-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCC(C)c1cc(cc(C)c1O)C(C)(C)C
InChI	InChI=1S/C27H48O/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-22(2)25-21-24(27(4,5)6)20-23(3)26(25)28/h20-22,28H,7-19H2,1-6H3

InChI Key

LALMYSXJJWCRDR-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCC(C)c1cc(cc(C)c1O)C(C)(C)C

InChI

InChI=1S/C27H48O/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-22(2)25-21-24(27(4,5)6)20-23(3)26(25)28/h20-22,28H,7-19H2,1-6H3

Property Name	Value
Molecular Formula	C27H48O1
Molecular Weight	388.37
AlogP	9.19
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	14.0
Polar Surface Area	20.23
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C27H48O1

Molecular Weight

388.37

AlogP

9.19

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

14.0

Polar Surface Area

20.23

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	157661-93-3
NORMAN SUSDAT
PubChem	18961322
ChemSpider	14293201.0

Resources

Reference

CAS NUMBER

157661-93-3

NORMAN SUSDAT

PubChem

18961322

ChemSpider

14293201.0

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, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

2-METHYL-4-(1,1-DIMETHYLETHYL)-6-(1-METHYL-PENTADECYL)PHENOL

Structure

Physicochemical Descriptors

Cross References