EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	5QU0I8393U
EPA CompTox	DTXSID6020779

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

5QU0I8393U

EPA CompTox

DTXSID6020779


InChI Key	SMEROWZSTRWXGI-HVATVPOCSA-N
Smiles	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChI	InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1

InChI Key

SMEROWZSTRWXGI-HVATVPOCSA-N

Smiles

C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

InChI

InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1

Property Name	Value
Molecular Formula	C24H40O3
Molecular Weight	376.3
AlogP	5.51
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	57.53
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C24H40O3

Molecular Weight

376.3

AlogP

5.51

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

57.53

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	434-13-9
NORMAN SUSDAT
FDA SRS	5QU0I8393U
PubChem	9903
ChemSpider	9519.0

Resources

Reference

CAS NUMBER

434-13-9

NORMAN SUSDAT

FDA SRS

5QU0I8393U

PubChem

9903

ChemSpider

9519.0

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

LITHOCHOLIC ACID

Structure

Physicochemical Descriptors

Cross References