EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8M9A08VM57
EPA CompTox	DTXSID2063765

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8M9A08VM57

EPA CompTox

DTXSID2063765


InChI Key	ZUFLXGKRKMOPFG-CPNJWEJPSA-N
Smiles	CCOc1ccccc1C=C(C#N)c2scc(n2)C3=Cc4c(OC3=O)ccc5ccccc45
InChI	InChI=1S/C27H18N2O3S/c1-2-31-24-10-6-4-8-18(24)13-19(15-28)26-29-23(16-33-26)22-14-21-20-9-5-3-7-17(20)11-12-25(21)32-27(22)30/h3-14,16H,2H2,1H3/b19-13+

InChI Key

ZUFLXGKRKMOPFG-CPNJWEJPSA-N

Smiles

CCOc1ccccc1C=C(C#N)c2scc(n2)C3=Cc4c(OC3=O)ccc5ccccc45

InChI

InChI=1S/C27H18N2O3S/c1-2-31-24-10-6-4-8-18(24)13-19(15-28)26-29-23(16-33-26)22-14-21-20-9-5-3-7-17(20)11-12-25(21)32-27(22)30/h3-14,16H,2H2,1H3/b19-13+

Property Name	Value
Molecular Formula	C27H18N2O3S1
Molecular Weight	450.1
AlogP	6.53
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	5.0
Polar Surface Area	76.12
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C27H18N2O3S1

Molecular Weight

450.1

AlogP

6.53

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

5.0

Polar Surface Area

76.12

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	5303-25-3
NORMAN SUSDAT
FDA SRS	8M9A08VM57
PubChem	5331905
ChemSpider	4489055.0

Resources

Reference

CAS NUMBER

5303-25-3

NORMAN SUSDAT

FDA SRS

8M9A08VM57

PubChem

5331905

ChemSpider

4489055.0

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

OCTADECANOIC ACID, DODECYL ESTER

Structure

Physicochemical Descriptors

Cross References