EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID10915671

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID10915671


InChI Key	VVSMIUNECPKPEV-UHFFFAOYSA-N
Smiles	OC(COC1=CC=C(C=C1)C(C=2C=CC=CC2)(C)C)CCCCCCCCCC
InChI	InChI=1/C27H40O2/c1-4-5-6-7-8-9-10-14-17-25(28)22-29-26-20-18-24(19-21-26)27(2,3)23-15-12-11-13-16-23/h11-13,15-16,18-21,25,28H,4-10,14,17,22H2,1-3H3

InChI Key

VVSMIUNECPKPEV-UHFFFAOYSA-N

Smiles

OC(COC1=CC=C(C=C1)C(C=2C=CC=CC2)(C)C)CCCCCCCCCC

InChI

InChI=1/C27H40O2/c1-4-5-6-7-8-9-10-14-17-25(28)22-29-26-20-18-24(19-21-26)27(2,3)23-15-12-11-13-16-23/h11-13,15-16,18-21,25,28H,4-10,14,17,22H2,1-3H3

Property Name	Value
Molecular Formula	C27H40O2
Molecular Weight	396.3
AlogP	7.28
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	14.0
Polar Surface Area	29.46
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C27H40O2

Molecular Weight

396.3

AlogP

7.28

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

14.0

Polar Surface Area

29.46

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	94313-93-6
NORMAN SUSDAT
PubChem	3024312

Resources

Reference

CAS NUMBER

94313-93-6

NORMAN SUSDAT

PubChem

3024312

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

1-[4-(1-METHYL-1-PHENYLETHYL)PHENOXY]DODECAN-2-OL

Structure

Physicochemical Descriptors

Cross References