EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID80979684

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID80979684


InChI Key	HXKMMQQYUZPSTJ-UHFFFAOYSA-N
Smiles	OC1=CC=C(O)C(=C1C(C)CCCCCCCCCCCCCC)C(C)CCCCCCCCCCCCCC
InChI	InChI=1/C38H70O2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-33(3)37-35(39)31-32-36(40)38(37)34(4)30-28-26-24-22-20-18-16-14-12-10-8-6-2/h31-34,39-40H,5-30H2,1-4H3

InChI Key

HXKMMQQYUZPSTJ-UHFFFAOYSA-N

Smiles

OC1=CC=C(O)C(=C1C(C)CCCCCCCCCCCCCC)C(C)CCCCCCCCCCCCCC

InChI

InChI=1/C38H70O2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-33(3)37-35(39)31-32-36(40)38(37)34(4)30-28-26-24-22-20-18-16-14-12-10-8-6-2/h31-34,39-40H,5-30H2,1-4H3

Property Name	Value
Molecular Formula	C38H70O2
Molecular Weight	558.54
AlogP	13.49
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	28.0
Polar Surface Area	40.46
Heavy Atoms	40.0

Property Name

Value

Molecular Formula

C38H70O2

Molecular Weight

558.54

AlogP

13.49

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

28.0

Polar Surface Area

40.46

Heavy Atoms

40.0

Resources	Reference
CAS NUMBER	63451-51-4
NORMAN SUSDAT
PubChem	21118951

Resources

Reference

CAS NUMBER

63451-51-4

NORMAN SUSDAT

PubChem

21118951

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

BIS(1-METHYLPENTADECYL)HYDROQUINONE

Structure

Physicochemical Descriptors

Cross References