EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8G3H3987CB
EPA CompTox	DTXSID0068070

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8G3H3987CB

EPA CompTox

DTXSID0068070


InChI Key	HZAMBLFVFWGWSW-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCCOc1cc2ccc(C(=O)O)c(O)c2cc1
InChI	InChI=1S/C29H44O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-33-25-19-21-26-24(23-25)18-20-27(28(26)30)29(31)32/h18-21,23,30H,2-17,22H2,1H3,(H,31,32)

InChI Key

HZAMBLFVFWGWSW-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCCOc1cc2ccc(C(=O)O)c(O)c2cc1

InChI

InChI=1S/C29H44O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-33-25-19-21-26-24(23-25)18-20-27(28(26)30)29(31)32/h18-21,23,30H,2-17,22H2,1H3,(H,31,32)

Property Name	Value
Molecular Formula	C29H44O4
Molecular Weight	456.32
AlogP	8.88
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	19.0
Polar Surface Area	66.76
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C29H44O4

Molecular Weight

456.32

AlogP

8.88

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

19.0

Polar Surface Area

66.76

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	38134-94-0
NORMAN SUSDAT
FDA SRS	8G3H3987CB
PubChem	170007
ChemSpider	148668.0

Resources

Reference

CAS NUMBER

38134-94-0

NORMAN SUSDAT

FDA SRS

8G3H3987CB

PubChem

170007

ChemSpider

148668.0

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

2-NAPHTHALENECARBOXYLIC ACID, 1-HYDROXY-6-(OCTADECYLOXY)-

Structure

Physicochemical Descriptors

Cross References