EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	IB1H345F24
EPA CompTox	DTXSID70868932

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

IB1H345F24

EPA CompTox

DTXSID70868932


InChI Key	XPGDODOEEWLHOI-GSDHBNRESA-N
Smiles	CCOC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1cccc(c1)N(CCCl)CCCl)NC(=O)[C@@H](N)Cc2ccc(F)cc2
InChI	InChI=1S/C29H39Cl2FN4O4S/c1-3-40-29(39)25(11-16-41-2)34-28(38)26(35-27(37)24(33)18-20-7-9-22(32)10-8-20)19-21-5-4-6-23(17-21)36(14-12-30)15-13-31/h4-10,17,24-26H,3,11-16,18-19,33H2,1-2H3,(H,34,38)(H,35,37)/t24-,25-,26-/m0/s1

InChI Key

XPGDODOEEWLHOI-GSDHBNRESA-N

Smiles

CCOC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1cccc(c1)N(CCCl)CCCl)NC(=O)[C@@H](N)Cc2ccc(F)cc2

InChI

InChI=1S/C29H39Cl2FN4O4S/c1-3-40-29(39)25(11-16-41-2)34-28(38)26(35-27(37)24(33)18-20-7-9-22(32)10-8-20)19-21-5-4-6-23(17-21)36(14-12-30)15-13-31/h4-10,17,24-26H,3,11-16,18-19,33H2,1-2H3,(H,34,38)(H,35,37)/t24-,25-,26-/m0/s1

Property Name	Value
Molecular Formula	C29H39Cl2F1N4O4S1
Molecular Weight	628.21
AlogP	5.19
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	18.0
Polar Surface Area	120.74
Heavy Atoms	41.0

Property Name

Value

Molecular Formula

C29H39Cl2F1N4O4S1

Molecular Weight

628.21

AlogP

5.19

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

18.0

Polar Surface Area

120.74

Heavy Atoms

41.0

Resources	Reference
CAS NUMBER	85754-59-2
NORMAN SUSDAT
FDA SRS	IB1H345F24

Resources

Reference

CAS NUMBER

85754-59-2

NORMAN SUSDAT

FDA SRS

IB1H345F24

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

AMBAMUSTINE

Structure

Physicochemical Descriptors

Cross References