EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
UNII	K8Z178V1DG
EPA CompTox	DTXSID30903919

Keyword(s):

Natural Toxins

Molecule Category

Free-form

UNII

K8Z178V1DG

EPA CompTox

DTXSID30903919


InChI Key	PZNPHSFXILSZTM-JUGSJECZSA-N
Smiles	C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4C[C@@H]([C@@H]6[C@@]5(CC[C@@H](C6)O)C)O)C)C)OC1
InChI	InChI=1S/C27H44O4/c1-15-5-10-27(30-14-15)16(2)24-23(31-27)13-20-18-12-22(29)21-11-17(28)6-8-25(21,3)19(18)7-9-26(20,24)4/h15-24,28-29H,5-14H2,1-4H3/t15-,16+,17+,18-,19+,20+,21-,22+,23+,24+,25-,26+,27-/m1/s1

InChI Key

PZNPHSFXILSZTM-JUGSJECZSA-N

Smiles

C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4C[C@@H]([C@@H]6[C@@]5(CC[C@@H](C6)O)C)O)C)C)OC1

InChI

InChI=1S/C27H44O4/c1-15-5-10-27(30-14-15)16(2)24-23(31-27)13-20-18-12-22(29)21-11-17(28)6-8-25(21,3)19(18)7-9-26(20,24)4/h15-24,28-29H,5-14H2,1-4H3/t15-,16+,17+,18-,19+,20+,21-,22+,23+,24+,25-,26+,27-/m1/s1

Property Name	Value
Molecular Formula	C27H44O4
Molecular Weight	432.32
AlogP	4.76
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Polar Surface Area	58.92
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C27H44O4

Molecular Weight

432.32

AlogP

4.76

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Polar Surface Area

58.92

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	562-34-5
NORMAN SUSDAT
FDA SRS	K8Z178V1DG
PubChem	12303065
ChemSpider	16735736.0

Resources

Reference

CAS NUMBER

562-34-5

NORMAN SUSDAT

FDA SRS

K8Z178V1DG

PubChem

12303065

ChemSpider

16735736.0

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

CHLOROGENIN

Structure

Physicochemical Descriptors

Cross References