EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	7M6K3RU1DL
EPA CompTox	DTXSID10233408

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

7M6K3RU1DL

EPA CompTox

DTXSID10233408


InChI Key	BBJLPGKQHTUSCG-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCCCCCCCC(=O)Oc1cc2c(cc1)c(C)cc(=O)o2
InChI	InChI=1S/C34H54O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-33(35)37-30-25-26-31-29(2)27-34(36)38-32(31)28-30/h25-28H,3-24H2,1-2H3

InChI Key

BBJLPGKQHTUSCG-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCCCCCCCC(=O)Oc1cc2c(cc1)c(C)cc(=O)o2

InChI

InChI=1S/C34H54O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-33(35)37-30-25-26-31-29(2)27-34(36)38-32(31)28-30/h25-28H,3-24H2,1-2H3

Property Name	Value
Molecular Formula	C34H54O4
Molecular Weight	526.4
AlogP	10.61
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	23.0
Polar Surface Area	56.51
Heavy Atoms	38.0

Property Name

Value

Molecular Formula

C34H54O4

Molecular Weight

526.4

AlogP

10.61

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

23.0

Polar Surface Area

56.51

Heavy Atoms

38.0

Resources	Reference
CAS NUMBER	84434-52-6
NORMAN SUSDAT
FDA SRS	7M6K3RU1DL
PubChem	16205490
ChemSpider	17333692.0

Resources

Reference

CAS NUMBER

84434-52-6

NORMAN SUSDAT

FDA SRS

7M6K3RU1DL

PubChem

16205490

ChemSpider

17333692.0

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

4-METHYL-2-OXO-2H-1-BENZOPYRAN-7-YL TETRACOSANOATE

Structure

Physicochemical Descriptors

Cross References