EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID50889302

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID50889302


InChI Key	GAXIFKVOUILVHY-UHFFFAOYSA-N
Smiles	CCCCCCCCCCOc1ccc(cc1C(C)CC)C(c2ccccc2)(c3ccccc3)c4ccccc4
InChI	InChI=1S/C39H48O/c1-4-6-7-8-9-10-11-21-30-40-38-29-28-36(31-37(38)32(3)5-2)39(33-22-15-12-16-23-33,34-24-17-13-18-25-34)35-26-19-14-20-27-35/h12-20,22-29,31-32H,4-11,21,30H2,1-3H3/t32-/m1/s1

InChI Key

GAXIFKVOUILVHY-UHFFFAOYSA-N

Smiles

CCCCCCCCCCOc1ccc(cc1C(C)CC)C(c2ccccc2)(c3ccccc3)c4ccccc4

InChI

InChI=1S/C39H48O/c1-4-6-7-8-9-10-11-21-30-40-38-29-28-36(31-37(38)32(3)5-2)39(33-22-15-12-16-23-33,34-24-17-13-18-25-34)35-26-19-14-20-27-35/h12-20,22-29,31-32H,4-11,21,30H2,1-3H3/t32-/m1/s1

Property Name	Value
Molecular Formula	C39H48O1
Molecular Weight	532.37
AlogP	11.1
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	16.0
Polar Surface Area	9.23
Heavy Atoms	40.0

Property Name

Value

Molecular Formula

C39H48O1

Molecular Weight

532.37

AlogP

11.1

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

16.0

Polar Surface Area

9.23

Heavy Atoms

40.0

Resources	Reference
CAS NUMBER	1404190-37-9
NORMAN SUSDAT
PubChem	129318102
ChemSpider	52324356.0

Resources

Reference

CAS NUMBER

1404190-37-9

NORMAN SUSDAT

PubChem

129318102

ChemSpider

52324356.0

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

BENZENE, 1-(DECYLOXY)-2-(1-METHYLPROPYL)-4-(TRIPHENYLMETHYL)-

Structure

Physicochemical Descriptors

Cross References