EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	HLT2OTQ105
EPA CompTox	DTXSID7075052

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

HLT2OTQ105

EPA CompTox

DTXSID7075052


InChI Key	VHOCUJPBKOZGJD-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O
InChI	InChI=1S/C30H60O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30(31)32/h2-29H2,1H3,(H,31,32)

InChI Key

VHOCUJPBKOZGJD-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O

InChI

InChI=1S/C30H60O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30(31)32/h2-29H2,1H3,(H,31,32)

Property Name	Value
Molecular Formula	C30H60O2
Molecular Weight	452.46
AlogP	11.01
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	28.0
Polar Surface Area	37.3
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C30H60O2

Molecular Weight

452.46

AlogP

11.01

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

28.0

Polar Surface Area

37.3

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	506-50-3
NORMAN SUSDAT
FDA SRS	HLT2OTQ105
PubChem	10471
ChemSpider	10039.0

Resources

Reference

CAS NUMBER

506-50-3

NORMAN SUSDAT

FDA SRS

HLT2OTQ105

PubChem

10471

ChemSpider

10039.0

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

TRIACONTANOIC ACID

Structure

Physicochemical Descriptors

Cross References